/PW P01W02O11-0H-iso-0

Title:	/PW P01W02O11-0H-iso-0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/115461
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O11PW2
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

ATOM INFO

Atomic coordinates [Å] (optimized)

14
/PW P01W02O11-0H-iso-0
O	-1.887946	-2.826279	0.813197
O	-3.893517	1.065135	-0.447800
O	-1.798523	1.713114	-2.431378
O	1.001500	0.895670	-0.502925
O	-4.143151	0.422040	-3.142615
O	-0.935556	1.870571	0.898108
P	-0.197871	0.587626	0.430799
W	-1.404946	-2.465188	-0.867517
W	-2.918863	0.465424	-1.818656
O	-2.659348	-1.488667	-2.056393
O	-1.857979	-3.993298	-1.712205
O	0.369304	-2.480676	-1.066145
O	0.186206	-0.331606	1.620840
O	-1.323055	-0.281469	-0.468070

MOLECULAR INFO

Charge:	-5
Multiplicity:	1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.53
System	0.03
Elapsed	0.64

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	1.19
System	0.03
Elapsed	1.35

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.42
System	0.02
Elapsed	0.50

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-89.6902	eV
Kinetic Energy	106.8465	eV
Coulomb (Steric+OrbInt) Energy	26.9703	eV
XC Energy	-129.2454	eV
Solvation	-43.6767	eV
Total Bonding Energy	-128.7955	eV

Fit Test

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


Sum-of-Fragments:	0.00000000016012
Orthogonalized Fragments:	0.00017107819912
SCF:	0.00011666606735

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
32.75964574	8.41479241	14.63020340	36.85167529

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-24.01530411	-11.36992040	-61.44506802	-6.24893292	-12.41561225	30.26423703

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.957214	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.931	33.905	50.730	129.566
	Internal Energy (kcal.mol-1):	0.889	0.889	30.349	32.127
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	47.180	53.142
	G (kJ.mol-1 // kcal.mol-1)				-12451.6 // -2976

QTAIM

Geometry in the CP search

Atom	x	y	z
O	-1.887946	-2.826279	0.813197
O	-3.893517	1.065135	-0.447800
O	-1.798523	1.713114	-2.431378
O	1.001500	0.895670	-0.502925
O	-4.143150	0.422040	-3.142615
O	-0.935556	1.870571	0.898108
O	-2.659348	-1.488667	-2.056392
O	-1.857979	-3.993297	-1.712205
O	0.369304	-2.480676	-1.066144
O	0.186206	-0.331606	1.620840
O	-1.323055	-0.281469	-0.468070
P	-0.197871	0.587626	0.430799
W	-1.404946	-2.465188	-0.867517
W	-2.918863	0.465423	-1.818655

Total CPs

Type CP	Number
3,-3	14
3,-1	14
3,+1	1

CP type: (3,-3) Atom

CP #	x	y	z	rho
1	-1.887946	-2.826279	0.813197	0.3191242E+03
2	-3.893517	1.065135	-0.447800	0.3191243E+03
3	-1.798523	1.713114	-2.431378	0.3191324E+03
4	1.001500	0.895670	-0.502925	0.3188106E+03
5	-4.143150	0.422040	-3.142615	0.3190808E+03
6	-0.935556	1.870571	0.898108	0.3188183E+03
7	-2.659348	-1.488667	-2.056392	0.3189106E+03
8	-1.857979	-3.993297	-1.712205	0.3190807E+03
9	0.369304	-2.480676	-1.066144	0.3191326E+03
10	0.186206	-0.331606	1.620840	0.3188191E+03
11	-1.323055	-0.281469	-0.468070	0.3187392E+03
12	-0.197871	0.587626	0.430799	0.2439658E+04
13	-1.404946	-2.465188	-0.867517	0.4361417E+07
14	-2.918863	0.465423	-1.818655	0.4361417E+07

CP type: (3,-1) Bonds

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
15	-3.576134	0.437274	-2.531400	0.2049625E+00	0.7814756E+00	0.2281014E+01	0.6282827E+01	0.5262797E-02	0.3348241E+00	-0.4742793E+00	-0.1394552E+00
16	0.286457	0.710336	0.049031	0.2049716E+00	0.7627872E+00	0.2369969E+01	0.6437232E+01	0.1497954E-01	0.3317244E+00	-0.4727521E+00	-0.1410276E+00
17	-0.447808	-2.472804	-0.974981	0.2154871E+00	0.7872160E+00	0.2457701E+01	0.6779868E+01	0.9968490E-02	0.3535869E+00	-0.5103697E+00	-0.1567828E+00
18	-2.767204	-0.567461	-1.930611	0.1308110E+00	0.4838509E+00	0.8371068E+00	0.4800749E+01	0.7974198E-01	0.1774271E+00	-0.2338915E+00	-0.5646437E-01
19	-2.080370	0.094120	-1.113229	0.7254897E-01	0.2824207E+00	0.2327843E+00	0.3079183E+01	0.6457528E-01	0.8330448E-01	-0.9600379E-01	-0.1269931E-01
20	-2.313844	1.138034	-2.149105	0.2155319E+00	0.7873230E+00	0.2459003E+01	0.6781296E+01	0.9889631E-02	0.3536818E+00	-0.5105328E+00	-0.1568510E+00
21	-0.499805	1.106832	0.617929	0.2047946E+00	0.7555615E+00	0.2347099E+01	0.6489446E+01	0.1808655E-01	0.3302259E+00	-0.4715614E+00	-0.1413355E+00
22	-3.444274	0.789181	-1.078996	0.2151970E+00	0.7833777E+00	0.2443207E+01	0.6797807E+01	0.5964368E-02	0.3524484E+00	-0.5090523E+00	-0.1566040E+00
24	-1.651316	-3.284282	-1.324952	0.2049341E+00	0.7812183E+00	0.2279815E+01	0.6283445E+01	0.5410187E-02	0.3347340E+00	-0.4741634E+00	-0.1394294E+00
25	-0.648365	0.239014	0.068692	0.1538730E+00	0.3049881E+00	0.7226229E+00	0.9983153E+01	0.3307618E-01	0.1776956E+00	-0.2791442E+00	-0.1014486E+00
26	-1.345021	-1.329610	-0.651189	0.7235136E-01	0.2812689E+00	0.2309338E+00	0.3077768E+01	0.6416511E-01	0.8294818E-01	-0.9557913E-01	-0.1263095E-01
27	-1.665113	-2.659756	0.039300	0.2152447E+00	0.7836449E+00	0.2444546E+01	0.6798003E+01	0.5933729E-02	0.3525750E+00	-0.5092387E+00	-0.1566638E+00
28	-0.043926	0.212124	0.911519	0.2047617E+00	0.7553439E+00	0.2345464E+01	0.6489579E+01	0.1752515E-01	0.3301349E+00	-0.4714339E+00	-0.1412990E+00
29	-2.062501	-1.931611	-1.487916	0.1309518E+00	0.4844463E+00	0.8392964E+00	0.4803450E+01	0.7963630E-01	0.1777000E+00	-0.2342883E+00	-0.5658838E-01

CP type: (3,+1) Cycle

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
23	-1.979452	-0.874290	-1.242417	0.3781451E-01	0.1726470E+00	0.4194002E-01	0.1700402E+01	-0.8835627E+01	0.4100655E-01	-0.3885135E-01	0.2155197E-02

Bond paths

#BP	#CP	Atom	Atom	Distance	BP Length	BP Steps
1	27	1	8	1.785630	1.785659	23
2	22	2	9	1.785734	1.785763	23
3	20	3	9	1.785307	1.785320	23
4	16	4	7	1.550877	1.550944	21
5	15	5	9	1.803783	1.803842	22
6	21	6	7	1.551936	1.551996	20
7	28	7	13	1.551999	1.552059	21
8	25	7	14	1.682062	1.682069	21
9	29	8	10	1.985081	1.985733	23
10	24	8	11	1.803844	1.803904	22
11	17	8	12	1.785400	1.785413	23
12	26	8	14	2.221462	2.222274	25
13	18	9	10	1.985531	1.986184	23
14	19	9	14	2.220030	2.220847	25

Timing

Factor
Cpu	769.10
System	166.05
Elapsed	993.39

Report data

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