/V V05O16-2H-iso-0

23
/V V05O16-2H-iso-0
V	2.427100	0.005800	-0.179100
V	-2.164700	0.128800	-0.057600
V	-0.220400	-2.164800	-0.563100
V	-0.155800	2.057500	-1.129000
V	0.145400	0.023900	2.022600
O	-0.539700	0.034300	-0.952500
O	4.095000	0.070800	-0.344700
O	-3.782000	-0.022900	-0.487600
O	1.850900	-1.493300	-0.787200
O	-1.942800	1.913900	-0.418900
O	2.015100	0.026600	1.561900
O	-1.841000	-0.034000	1.673200
O	-0.150700	-2.046100	-2.510000
O	-0.371600	2.236400	-2.773000
O	0.047000	-3.794500	-0.469000
O	0.174000	3.599600	-0.546100
O	0.128300	-1.629100	1.230300
O	0.074400	1.636200	1.675800
O	0.185300	-0.199400	3.844200
O	-1.941800	-1.941200	-0.353900
O	1.705600	1.409200	-0.991200
H	0.152900	0.663700	4.304500
H	-0.242200	-1.065000	-2.527900

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.35
System	0.01
Elapsed	0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.64
System	0.03
Elapsed	0.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.44
System	0.01
Elapsed	0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-121.0095	eV
Kinetic Energy	172.6812	eV
Coulomb (Steric+OrbInt) Energy	-29.7239	eV
XC Energy	-174.2069	eV
Solvation	-40.3294	eV
Total Bonding Energy	-192.5886	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000033067
Orthogonalized Fragments:	0.00015740196363
SCF:	0.00008514525260

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
0.47083509	-0.06016247	10.76830365	10.77876007

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-24.05921520	0.02928297	-2.48853402	-24.45774387	11.28831319	48.51695907

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.984991	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.590	34.865	84.522	163.977
	Internal Energy (kcal.mol-1):	0.889	0.889	59.698	61.475
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	84.798	90.759
	G (kJ.mol-1 // kcal.mol-1)				-18526.8 // -4428

QTAIM

Geometry in the CP search

Atom	x	y	z
V	2.427141	0.005787	-0.179080
V	-2.164667	0.128822	-0.057592
V	-0.220380	-2.164812	-0.563052
V	-0.155752	2.057463	-1.128957
V	0.145450	0.023875	2.022638
O	-0.539664	0.034320	-0.952535
O	4.095013	0.070753	-0.344732
O	-3.782030	-0.022943	-0.487571
O	1.850916	-1.493289	-0.787227
O	-1.942820	1.913914	-0.418912
O	2.015093	0.026582	1.561886
O	-1.841011	-0.033972	1.673166
O	-0.150726	-2.046110	-2.510009
O	-0.371644	2.236438	-2.773048
O	0.046970	-3.794455	-0.469026
O	0.174045	3.599632	-0.546146
O	0.128346	-1.629060	1.230314
O	0.074394	1.636236	1.675816
O	0.185263	-0.199388	3.844206
O	-1.941764	-1.941164	-0.353860
O	1.705615	1.409249	-0.991160
H	0.152908	0.663744	4.304491
H	-0.242166	-1.064979	-2.527905

Total CPs

Type CP	Number
3,-3	23
3,-1	30
3,+1	11
3,+3	3

CP type: (3,-3) Atom

CP #	x	y	z	rho
1	2.427141	0.005787	-0.179080	0.1070717E+05
2	-2.164667	0.128822	-0.057592	0.1070680E+05
3	-0.220380	-2.164812	-0.563052	0.1070683E+05
4	-0.155752	2.057463	-1.128957	0.1070679E+05
5	0.145450	0.023875	2.022638	0.1070662E+05
6	-0.539664	0.034320	-0.952535	0.3190572E+03
7	4.095013	0.070753	-0.344732	0.3192264E+03
8	-3.782030	-0.022943	-0.487571	0.3192579E+03
9	1.850916	-1.493289	-0.787227	0.3191600E+03
10	-1.942820	1.913914	-0.418912	0.3190589E+03
11	2.015093	0.026582	1.561886	0.3190479E+03
12	-1.841011	-0.033972	1.673166	0.3191048E+03
13	-0.150726	-2.046110	-2.510009	0.3188038E+03
14	-0.371644	2.236438	-2.773048	0.3192547E+03
15	0.046970	-3.794455	-0.469026	0.3193235E+03
16	0.174045	3.599632	-0.546146	0.3192499E+03
17	0.128346	-1.629060	1.230314	0.3190839E+03
18	0.074394	1.636236	1.675816	0.3194430E+03
19	0.185263	-0.199388	3.844206	0.3187938E+03
20	-1.941764	-1.941164	-0.353860	0.3191697E+03
21	1.705615	1.409249	-0.991160	0.3189909E+03
22	0.152908	0.663744	4.304491	0.4683621E+00
23	-0.242166	-1.064979	-2.527905	0.4666327E+00

CP type: (3,-1) Bonds

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
24	-2.041165	-0.893735	-0.205715	0.6957956E-01	0.2891716E+00	0.2555299E+00	0.2804962E+01	0.9841770E-02	0.8199175E-01	-0.9169059E-01	-0.9698841E-02
29	0.799500	-1.820296	-0.664505	0.5443898E-01	0.2269358E+00	0.1479206E+00	0.2374434E+01	0.1548035E-01	0.6027446E-01	-0.6381498E-01	-0.3540522E-02
30	-0.182276	-2.091747	-1.536829	0.1066236E+00	0.4017099E+00	0.6326465E+00	0.4112662E+01	0.8549597E-01	0.1357890E+00	-0.1711506E+00	-0.3536155E-01
31	-1.100167	-2.044242	-0.455083	0.1784645E+00	0.6960792E+00	0.2047716E+01	0.5600252E+01	0.5623116E-01	0.2784390E+00	-0.3828582E+00	-0.1044192E+00
33	-0.368747	-1.078368	-0.743721	0.4702476E-01	0.2096527E+00	0.1095012E+00	0.2013680E+01	0.5408826E-01	0.5253267E-01	-0.5265217E-01	-0.1195015E-03
34	0.014623	2.850503	-0.824799	0.2094534E+00	0.8830642E+00	0.3050267E+01	0.5764566E+01	0.1973996E-01	0.3592808E+00	-0.4977955E+00	-0.1385147E+00
35	-1.049467	1.977123	-0.766025	0.1109951E+00	0.4263532E+00	0.7041151E+00	0.4143336E+01	0.4794540E-01	0.1446640E+00	-0.1827398E+00	-0.3807575E-01
38	-0.356174	-0.773883	-1.855666	0.3075373E-01	0.1140841E+00	0.3259637E-01	0.1823411E+01	0.5496225E+00	0.2768160E-01	-0.2684218E-01	0.8394186E-03
41	-0.339269	1.050188	-1.029105	0.7649243E-01	0.3252971E+00	0.3276439E+00	0.2919872E+01	0.4516518E-01	0.9379225E-01	-0.1062602E+00	-0.1246799E-01
42	-1.347349	0.075448	-0.519226	0.1362976E+00	0.5170862E+00	0.1081523E+01	0.4810577E+01	0.1039286E+00	0.1898262E+00	-0.2503808E+00	-0.6055462E-01
43	-1.995185	0.047048	0.823174	0.1649193E+00	0.6888017E+00	0.1781290E+01	0.4961784E+01	0.5142475E-01	0.2572038E+00	-0.3422073E+00	-0.8500342E-01
44	-2.996738	0.048673	-0.283246	0.2107425E+00	0.8590339E+00	0.3001145E+01	0.5986732E+01	0.4197089E-02	0.3574559E+00	-0.5001534E+00	-0.1426974E+00
45	0.132466	-0.805953	1.598668	0.1400720E+00	0.5885610E+00	0.1233193E+01	0.4423241E+01	0.1093424E-01	0.2065663E+00	-0.2659924E+00	-0.5942606E-01
48	0.164867	-0.067002	2.942930	0.1383388E+00	0.5736841E+00	0.1246556E+01	0.4444748E+01	0.6567729E-01	0.2018591E+00	-0.2602971E+00	-0.5843804E-01
49	-0.841827	-0.006112	1.831754	0.8717874E-01	0.3467796E+00	0.4076713E+00	0.3405994E+01	0.1265276E-01	0.1070103E+00	-0.1273257E+00	-0.2031542E-01
50	2.124941	-0.762064	-0.486649	0.1897388E+00	0.7847971E+00	0.2425092E+01	0.5501100E+01	0.5182808E-01	0.3106848E+00	-0.4251704E+00	-0.1144855E+00
51	2.210484	0.015159	0.703957	0.1535639E+00	0.6696136E+00	0.1595416E+01	0.4531803E+01	0.5524609E-01	0.2380421E+00	-0.3086808E+00	-0.7063873E-01
52	-2.046633	1.031311	-0.248055	0.1419393E+00	0.5614043E+00	0.1249942E+01	0.4740693E+01	0.8612584E-01	0.2044609E+00	-0.2685708E+00	-0.6410986E-01
53	1.081844	0.020491	1.774722	0.1098446E+00	0.4400423E+00	0.7049566E+00	0.3945327E+01	0.6341806E-02	0.1456783E+00	-0.1813461E+00	-0.3566775E-01
54	0.108070	0.857829	1.835724	0.2297738E+00	0.9159334E+00	0.3572597E+01	0.6485104E+01	0.1151320E-01	0.4001523E+00	-0.5713214E+00	-0.1711690E+00
55	0.769531	1.720056	-1.053585	0.9333887E-01	0.3975113E+00	0.5251933E+00	0.3329415E+01	0.2414114E-01	0.1213969E+00	-0.1434160E+00	-0.2201906E-01
56	3.285819	0.038680	-0.264910	0.2118223E+00	0.8489997E+00	0.2981240E+01	0.6109305E+01	0.5238223E-02	0.3576165E+00	-0.5029831E+00	-0.1453666E+00
58	-0.097242	1.879170	0.251754	0.1177033E-01	0.4760116E-01	0.3120686E-02	0.8816778E+00	0.6132357E+00	0.9682231E-02	-0.7464171E-02	0.2218060E-02
59	-0.267401	2.151002	-1.977632	0.2174736E+00	0.8671476E+00	0.3182333E+01	0.6249776E+01	0.1217130E-01	0.3703362E+00	-0.5238854E+00	-0.1535493E+00
60	2.046575	0.714423	-0.591036	0.1602999E+00	0.6875133E+00	0.1716555E+01	0.4741189E+01	0.4713265E-01	0.2504035E+00	-0.3289287E+00	-0.7852518E-01
61	-0.081932	-3.005915	-0.516169	0.2242953E+00	0.9477012E+00	0.3575314E+01	0.6020630E+01	0.5818788E-02	0.3956901E+00	-0.5544549E+00	-0.1587648E+00
62	-0.818011	1.689230	0.554758	0.1225351E-01	0.4364647E-01	0.3099708E-02	0.1028249E+01	0.3622567E+00	0.9144388E-02	-0.7377159E-02	0.1767229E-02
63	-0.042019	-1.883998	0.336135	0.1153531E+00	0.4827591E+00	0.8288713E+00	0.3901799E+01	0.2490661E-01	0.1589444E+00	-0.1971990E+00	-0.3825462E-01
65	-0.221314	-1.290753	-2.525107	0.3328081E+00	-0.1622602E+01	0.5932422E+01	-0.6787726E+01	0.5195423E-02	0.1884737E+00	-0.7825980E+00	-0.5941243E+00
66	0.160250	0.467223	4.197040	0.3371459E+00	-0.1711267E+01	0.6266746E+01	-0.6576458E+01	0.1403498E-02	0.1837086E+00	-0.7952339E+00	-0.6115253E+00

CP type: (3,+1) Cycle

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
25	-0.995460	-1.087771	-0.621868	0.3355279E-01	0.1372685E+00	0.2229444E-01	0.1752225E+01	-0.2370576E+01	0.3289998E-01	-0.3148282E-01	0.1417154E-02
27	-1.136654	-1.005123	0.656248	0.1377782E-01	0.5376025E-01	0.1681839E-02	0.1014969E+01	-0.1143085E+01	0.1123358E-01	-0.9027104E-02	0.2206480E-02
28	-0.677873	-0.462009	0.554377	0.1421333E-01	0.4487844E-01	0.1291893E-02	0.1280566E+01	-0.1208117E+01	0.9874315E-02	-0.8529019E-02	0.1345296E-02
32	-0.325721	-1.149843	-1.482466	0.2659691E-01	0.1077703E+00	0.1219241E-01	0.1515302E+01	-0.1875729E+01	0.2476607E-01	-0.2258957E-01	0.2176500E-02
36	1.277357	-0.972640	0.566649	0.1368583E-01	0.5521092E-01	0.2204569E-02	0.9773276E+00	-0.1345318E+01	0.1145012E-01	-0.9097507E-02	0.2352612E-02
39	-1.024033	1.202307	0.714177	0.1090895E-01	0.3931449E-01	0.1239993E-02	0.9405140E+00	-0.1398229E+01	0.8093074E-02	-0.6357526E-02	0.1735548E-02
46	0.939121	-0.101731	-0.759958	0.1126644E-01	0.4150438E-01	0.1412537E-02	0.9400777E+00	-0.1476216E+01	0.8543119E-02	-0.6710143E-02	0.1832976E-02
47	0.988580	1.157177	0.466463	0.8641906E-02	0.2914326E-01	0.8738141E-03	0.8605132E+00	-0.1955758E+01	0.5902134E-02	-0.4518452E-02	0.1383682E-02
57	-0.418390	1.787840	0.290613	0.1149244E-01	0.4201791E-01	0.1863445E-02	0.9598412E+00	-0.2191434E+01	0.8683423E-02	-0.6862369E-02	0.1821054E-02
64	-0.994291	1.166472	-0.753768	0.3989752E-01	0.1654685E+00	0.2915007E-01	0.1940027E+01	-0.1898023E+01	0.4095363E-01	-0.4054015E-01	0.4134838E-03
67	-0.491847	1.195822	0.302196	0.1056992E-01	0.3362755E-01	0.8900253E-03	0.1043207E+01	-0.1094511E+01	0.7066280E-02	-0.5725672E-02	0.1340608E-02

CP type: (3,+3) Cage

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
26	-0.983523	-0.824435	0.509047	0.1359842E-01	0.4906237E-01	0.1123464E-02	0.1088125E+01	-0.7791181E+00	0.1040148E-01	-0.8537362E-02	0.1864115E-02
37	0.660820	0.462478	0.271372	0.7207153E-02	0.2018597E-01	0.1933446E-03	0.9179866E+00	-0.8429273E+00	0.4136431E-02	-0.3226369E-02	0.9100622E-03
40	-0.712884	1.058294	0.453116	0.1052335E-01	0.3405089E-01	0.7858222E-03	0.1022683E+01	-0.7416396E+00	0.7126117E-02	-0.5739513E-02	0.1386604E-02

Bond paths

#BP	#CP	Atom	Atom	Distance	BP Length	BP Steps
1	56	1	7	1.677337	1.677349	21
2	50	1	9	1.717296	1.717566	21
3	51	1	11	1.789184	1.789279	21
4	60	1	21	1.774762	1.775148	21
5	42	2	6	1.857549	1.858192	21
6	44	2	8	1.680410	1.680601	21
7	52	2	10	1.834754	1.834977	21
8	43	2	12	1.768270	1.768365	21
9	24	2	20	2.102927	2.104091	25
10	33	3	6	2.256063	2.256452	25
11	29	3	9	2.188941	2.190360	25
12	30	3	13	1.951815	1.952408	23
13	61	3	15	1.654102	1.654224	21
14	63	3	17	1.903891	1.904576	23
15	31	3	20	1.748411	1.748520	21
16	41	4	6	2.066790	2.068449	23
17	35	4	10	1.928311	1.928702	23
18	59	4	14	1.667836	1.667892	21
19	34	4	16	1.681285	1.681432	21
20	58	4	18	2.845549	2.849526	31
21	55	4	21	1.975818	1.976601	23
22	53	5	11	1.925582	1.926197	23
23	49	5	12	2.017797	2.018760	23
24	45	5	17	1.833102	1.834512	21
25	54	5	18	1.650770	1.651104	21
26	48	5	19	1.835631	1.836480	23
27	38	6	23	1.943902	2.034900	26
28	62	10	18	2.921325	2.942642	32
29	65	13	23	0.985545	0.985581	16
30	66	19	22	0.978727	0.978833	19

Timing

Factor
Cpu	2115.63
System	337.05
Elapsed	2545.82

Report data

This HTML file

Title:	/V V05O16-2H-iso-0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/115508
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O16V5
Calculation type:	Single point (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Dielectric Constant (EPSL)	78.39000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000

Charge:	-5
Multiplicity:	1

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

Quadrupole moment

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry

QTAIM

Geometry in the CP search

Total CPs

CP type: (3,-3) Atom

CP type: (3,-1) Bonds

CP type: (3,+1) Cycle

CP type: (3,+3) Cage

Bond paths

Timing