/PW P00W04O15-1H-iso-0

20
/PW P00W04O15-1H-iso-0
W	-3.479036	2.947978	7.183886
W	1.543346	0.926159	3.929287
W	-1.871893	2.247444	4.494503
W	4.389812	2.227283	4.739753
O	-1.714434	3.407097	3.158381
O	5.302085	0.933403	5.578213
O	-3.491210	3.176324	5.168465
O	3.341404	0.596351	3.593915
O	-1.880176	2.104609	6.583754
O	-5.271970	3.776389	6.822454
O	1.055590	-0.651132	4.593073
O	-4.136406	1.641481	8.187412
O	0.938354	1.092622	2.267991
O	-0.040421	1.908534	4.773936
O	-2.825634	4.216734	8.233835
O	-2.532251	0.760929	3.814816
O	5.179489	2.686216	3.198801
O	2.443773	2.410638	4.972584
O	4.712527	3.656262	5.775943
H	-5.291386	3.957713	5.861073

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.31
System	0.04
Elapsed	1.14

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.41
System	0.03
Elapsed	0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	1.19
System	0.02
Elapsed	1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-125.4127	eV
Kinetic Energy	163.8009	eV
Coulomb (Steric+OrbInt) Energy	-18.6538	eV
XC Energy	-164.4017	eV
Solvation	-36.8625	eV
Total Bonding Energy	-181.5297	eV

Fit Test

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


Sum-of-Fragments:	0.00000000023664
Orthogonalized Fragments:	0.00015992246503
SCF:	0.00016011878505

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
-14.54554388	-49.05301141	-122.20155661	132.48015403

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
86.55900015	-9.89707748	-4.47979496	268.29575798	-305.21984593	-354.85475813

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.492196	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	46.511	37.634	77.578	161.723
	Internal Energy (kcal.mol-1):	0.889	0.889	46.105	47.882
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	68.531	74.493
	G (kJ.mol-1 // kcal.mol-1)				-17513.9 // -4185.9

QTAIM

Geometry in the CP search

Atom	x	y	z
W	-3.479036	2.947978	7.183885
W	1.543345	0.926159	3.929287
W	-1.871893	2.247444	4.494502
W	4.389812	2.227283	4.739753
O	-1.714434	3.407097	3.158380
O	5.302085	0.933403	5.578213
O	-3.491209	3.176324	5.168465
O	3.341404	0.596351	3.593915
O	-1.880176	2.104609	6.583754
O	-5.271970	3.776389	6.822454
O	1.055590	-0.651132	4.593072
O	-4.136405	1.641481	8.187412
O	0.938354	1.092622	2.267991
O	-0.040421	1.908534	4.773936
O	-2.825633	4.216734	8.233834
O	-2.532251	0.760929	3.814816
O	5.179488	2.686216	3.198801
O	2.443773	2.410638	4.972584
O	4.712527	3.656262	5.775942
H	-5.291386	3.957713	5.861072

Total CPs

Type CP	Number
3,-3	20
3,-1	21
3,+1	2

CP type: (3,-3) Atom

CP #	x	y	z	rho
1	-3.479036	2.947978	7.183885	0.4361416E+07
2	1.543345	0.926159	3.929287	0.4361416E+07
3	-1.871893	2.247444	4.494502	0.4361416E+07
4	4.389812	2.227283	4.739753	0.4361417E+07
5	-1.714434	3.407097	3.158380	0.3191787E+03
6	5.302085	0.933403	5.578213	0.3191163E+03
7	-3.491209	3.176324	5.168465	0.3189686E+03
8	3.341404	0.596351	3.593915	0.3190275E+03
9	-1.880176	2.104609	6.583754	0.3190006E+03
10	-5.271970	3.776389	6.822454	0.3187301E+03
11	1.055590	-0.651132	4.593072	0.3191593E+03
12	-4.136405	1.641481	8.187412	0.3191851E+03
13	0.938354	1.092622	2.267991	0.3191744E+03
14	-0.040421	1.908534	4.773936	0.3188585E+03
15	-2.825633	4.216734	8.233834	0.3191826E+03
16	-2.532251	0.760929	3.814816	0.3192023E+03
17	5.179488	2.686216	3.198801	0.3191165E+03
18	2.443773	2.410638	4.972584	0.3189774E+03
19	4.712527	3.656262	5.775942	0.3191094E+03
20	-5.291386	3.957713	5.861072	0.4713981E+00

CP type: (3,-1) Bonds

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
21	-4.418965	3.385760	6.970163	0.1250530E+00	0.4569057E+00	0.7633156E+00	0.4716392E+01	0.1222648E+00	0.1659404E+00	-0.2176543E+00	-0.5171396E-01
23	-2.228979	1.443966	4.125864	0.2282612E+00	0.8190166E+00	0.2749245E+01	0.7173108E+01	0.7713086E-02	0.3812900E+00	-0.5578259E+00	-0.1765359E+00
24	2.508406	0.758299	3.756196	0.1806286E+00	0.6686649E+00	0.1710509E+01	0.5948152E+01	0.8101617E-01	0.2771659E+00	-0.3871655E+00	-0.1099996E+00
26	2.019790	1.708037	4.479135	0.1207544E+00	0.4313192E+00	0.6747389E+00	0.4713237E+01	0.9856914E-01	0.1565911E+00	-0.2053524E+00	-0.4876130E-01
27	-2.632252	2.499811	6.849925	0.1620393E+00	0.5812691E+00	0.1324502E+01	0.5709567E+01	0.7933173E-01	0.2351613E+00	-0.3250053E+00	-0.8984402E-01
28	-2.722595	2.739330	4.865981	0.1335958E+00	0.4787948E+00	0.8578968E+00	0.5024795E+01	0.7931740E-01	0.1800427E+00	-0.2403867E+00	-0.6034400E-01
29	-3.487277	3.063204	6.120830	0.1207524E+00	0.4264108E+00	0.6640099E+00	0.4767358E+01	0.1040774E+00	0.1557707E+00	-0.2049387E+00	-0.4916798E-01
30	-3.125996	3.633963	7.750349	0.2232736E+00	0.8093028E+00	0.2630759E+01	0.6996772E+01	0.1581781E-01	0.3708216E+00	-0.5393175E+00	-0.1684959E+00
31	3.357762	2.313190	4.854768	0.1384241E+00	0.4969250E+00	0.9220342E+00	0.5136595E+01	0.8353030E-01	0.1891751E+00	-0.2541190E+00	-0.6494385E-01
32	1.280368	0.075207	4.289030	0.2191103E+00	0.7963170E+00	0.2534713E+01	0.6891259E+01	0.1377267E-01	0.3613706E+00	-0.5236620E+00	-0.1622914E+00
33	-0.893552	2.059524	4.637458	0.1629251E+00	0.6590439E+00	0.1471341E+01	0.5081738E+01	0.3663434E-01	0.2493860E+00	-0.3340111E+00	-0.8462503E-01
34	-1.878439	2.179944	5.591588	0.1006631E+00	0.3769278E+00	0.4656453E+00	0.3982344E+01	0.8195584E-01	0.1253653E+00	-0.1564987E+00	-0.3113336E-01
35	1.216926	1.017185	3.032116	0.2210839E+00	0.8032343E+00	0.2585109E+01	0.6934783E+01	0.1498248E-01	0.3659664E+00	-0.5311242E+00	-0.1651578E+00
36	3.835165	1.381615	4.146139	0.6781409E-01	0.2612676E+00	0.1929634E+00	0.2974365E+01	0.9115584E-02	0.7592398E-01	-0.8653106E-01	-0.1060708E-01
37	4.560518	2.996459	5.297666	0.2095464E+00	0.8058601E+00	0.2411035E+01	0.6321505E+01	0.7384293E-02	0.3465704E+00	-0.4916757E+00	-0.1451054E+00
38	0.702264	1.445712	4.366349	0.1068978E+00	0.4443968E+00	0.6042658E+00	0.3733561E+01	0.3924492E-01	0.1431987E+00	-0.1752983E+00	-0.3209953E-01
39	4.814973	2.473997	3.908391	0.2125087E+00	0.7713762E+00	0.2369253E+01	0.6760440E+01	0.8512146E-03	0.3458478E+00	-0.4988515E+00	-0.1530037E+00
40	-3.835489	2.241694	7.723400	0.2218738E+00	0.8208753E+00	0.2644700E+01	0.6826204E+01	0.2188733E-01	0.3702901E+00	-0.5353614E+00	-0.1650713E+00
41	-1.787594	2.876815	3.776537	0.2204404E+00	0.8268885E+00	0.2643557E+01	0.6703758E+01	0.1809185E-01	0.3687839E+00	-0.5308457E+00	-0.1620618E+00
42	4.881031	1.528901	5.191327	0.2124221E+00	0.7710854E+00	0.2367065E+01	0.6758395E+01	0.8697263E-03	0.3456518E+00	-0.4985321E+00	-0.1528804E+00
43	-5.286400	3.916398	6.080997	0.3373884E+00	-0.1685728E+01	0.6297721E+01	-0.6684095E+01	0.1014037E-01	0.1885272E+00	-0.7984864E+00	-0.6099592E+00

CP type: (3,+1) Cycle

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
22	-2.608129	2.599378	5.761470	0.4645447E-01	0.1823882E+00	0.4319464E-01	0.2268100E+01	-0.2980006E+01	0.4763448E-01	-0.4967191E-01	-0.2037432E-02
25	3.161567	1.583565	4.328702	0.4133724E-01	0.1541295E+00	0.2713222E-01	0.2209512E+01	-0.2115341E+01	0.3987788E-01	-0.4122338E-01	-0.1345498E-02

Bond paths

#BP	#CP	Atom	Atom	Distance	BP Length	BP Steps
1	29	1	7	2.028352	2.028402	24
2	27	1	9	1.904673	1.904989	23
3	21	1	10	2.007862	2.008442	23
4	40	1	12	1.773735	1.773756	22
5	30	1	15	1.771742	1.771747	23
6	24	2	8	1.858564	1.858747	22
7	32	2	11	1.779428	1.779437	21
8	35	2	13	1.775846	1.775859	22
9	38	2	14	2.046170	2.046401	24
10	26	2	18	2.025566	2.025603	24
11	41	3	5	1.776178	1.776234	22
12	28	3	7	1.984749	1.985153	23
13	34	3	9	2.094145	2.094357	25
14	33	3	14	1.883409	1.883673	23
15	23	3	16	1.762888	1.762921	22
16	42	4	6	1.791475	1.791492	23
17	36	4	8	2.252119	2.252410	27
18	39	4	17	1.791296	1.791313	22
19	31	4	18	1.968475	1.968813	23
20	37	4	19	1.794385	1.794402	23
21	43	10	20	0.978524	0.978576	16

Timing

Factor
Cpu	1756.37
System	331.37
Elapsed	2180.16

Report data

This HTML file

Title:	/PW P00W04O15-1H-iso-0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/115471
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO15W4
Calculation type:	Geometry optimization (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] (optimized)

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 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

Bond paths

Timing