/W W01O06-7H-iso-0

Title:	/W W01O06-7H-iso-0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/115437
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H7O6W
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
/W W01O06-7H-iso-0
W	-0.955273	-0.065226	-0.609624
O	-2.508777	-0.809032	-0.449282
O	-0.936251	0.769074	1.404867
O	-0.763571	-0.051227	-2.493005
O	0.669198	1.566453	-0.774543
O	0.178420	-1.247377	-0.056879
O	-2.127041	1.917156	-0.672386
H	-3.067477	1.798615	-0.923237
H	-1.800192	2.658913	-1.222637
H	0.121378	-0.226996	-2.875550
H	0.917710	2.175880	-0.049863
H	0.777848	2.077285	-1.602506
H	-0.152764	0.648991	1.981200
H	-1.279564	1.677844	1.541218

MOLECULAR INFO

Charge:	1
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	0.34
System	0.01
Elapsed	0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.43
System	0.02
Elapsed	0.48

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	1.20
System	0.04
Elapsed	1.29

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-55.3133	eV
Kinetic Energy	62.6579	eV
Coulomb (Steric+OrbInt) Energy	-18.7490	eV
XC Energy	-60.8899	eV
Solvation	-3.8978	eV
Total Bonding Energy	-76.1921	eV

Fit Test

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


Sum-of-Fragments:	0.00000000008500
Orthogonalized Fragments:	0.00006022864491
SCF:	0.00006964766262

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
-1.02658663	14.74070671	-1.31034626	14.83439657

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.55548338	-13.26312343	-1.24674870	8.20929953	-4.83897186	2.34618385

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.435854	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	42.861	28.566	37.474	108.901
	Internal Energy (kcal.mol-1):	0.889	0.889	62.766	64.543
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	37.548	43.510
	G (kJ.mol-1 // kcal.mol-1)				-7214.7 // -1724.4

QTAIM

Geometry in the CP search

Atom	x	y	z
W	-0.955273	-0.065226	-0.609624
O	-2.508777	-0.809032	-0.449282
O	-0.936251	0.769074	1.404867
O	-0.763571	-0.051227	-2.493005
O	0.669198	1.566453	-0.774543
O	0.178420	-1.247377	-0.056879
O	-2.127041	1.917156	-0.672386
H	-3.067477	1.798615	-0.923237
H	-1.800192	2.658913	-1.222637
H	0.121378	-0.226996	-2.875550
H	0.917710	2.175880	-0.049863
H	0.777848	2.077285	-1.602505
H	-0.152764	0.648991	1.981200
H	-1.279564	1.677844	1.541218

Total CPs

Type CP	Number
3,-3	14
3,-1	13

CP type: (3,-3) Atom

CP #	x	y	z	rho
1	-0.955273	-0.065226	-0.609624	0.4361414E+07
2	-2.508777	-0.809032	-0.449282	0.3193855E+03
3	-0.936251	0.769074	1.404867	0.3183046E+03
4	-0.763571	-0.051227	-2.493005	0.3187015E+03
5	0.669198	1.566453	-0.774543	0.3183509E+03
6	0.178420	-1.247377	-0.056879	0.3193983E+03
7	-2.127041	1.917156	-0.672386	0.3183902E+03
8	-3.067477	1.798615	-0.923237	0.4555383E+00
9	-1.800192	2.658913	-1.222637	0.4567944E+00
10	0.121378	-0.226996	-2.875550	0.4547533E+00
11	0.917710	2.175880	-0.049863	0.4570696E+00
12	0.777848	2.077285	-1.602505	0.4566390E+00
13	-0.152764	0.648991	1.981200	0.4499355E+00
14	-1.279564	1.677844	1.541218	0.4498984E+00

CP type: (3,-1) Bonds

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
15	-0.821528	-0.059508	-1.607798	0.1622040E+00	0.6228042E+00	0.1418778E+01	0.5337826E+01	0.1010539E+00	0.2423182E+00	-0.3289354E+00	-0.8661718E-01
16	-0.341245	-0.704147	-0.306747	0.2495104E+00	0.9323652E+00	0.3430639E+01	0.7308721E+01	0.2038060E-01	0.4393274E+00	-0.6455636E+00	-0.2062361E+00
17	-0.929448	0.389947	0.429609	0.7648612E-01	0.3219070E+00	0.3011732E+00	0.2950216E+01	0.8945841E-01	0.9322180E-01	-0.1059668E+00	-0.1274505E-01
18	-0.126330	0.802798	-0.691392	0.5674746E-01	0.2341385E+00	0.1477606E+00	0.2466329E+01	0.8823980E-01	0.6308403E-01	-0.6763342E-01	-0.4549397E-02
19	-0.320864	0.676473	1.854994	0.3336578E+00	-0.1914009E+01	0.6899422E+01	-0.5778803E+01	0.2375701E-01	0.1418603E+00	-0.7622228E+00	-0.6203626E+00
20	-1.560096	0.967405	-0.668307	0.5886479E-01	0.2345740E+00	0.1546883E+00	0.2616732E+01	0.3326828E-01	0.6467140E-01	-0.7069929E-01	-0.6027891E-02
21	-1.203189	1.481997	1.510637	0.3333411E+00	-0.1903740E+01	0.6856374E+01	-0.5800789E+01	0.2356149E-01	0.1428430E+00	-0.7616210E+00	-0.6187780E+00
22	-1.797154	-0.466551	-0.521565	0.2490400E+00	0.9199863E+00	0.3367003E+01	0.7383808E+01	0.2618303E-01	0.4363728E+00	-0.6427490E+00	-0.2063762E+00
23	-0.074123	-0.187508	-2.786582	0.3320448E+00	-0.1781464E+01	0.6402615E+01	-0.6158816E+01	0.1051864E-02	0.1602439E+00	-0.7658538E+00	-0.6056099E+00
24	0.752295	1.966189	-1.420575	0.3359335E+00	-0.1874663E+01	0.6834220E+01	-0.5967312E+01	0.2544245E-01	0.1536686E+00	-0.7760030E+00	-0.6223343E+00
25	0.861456	2.042768	-0.208944	0.3357268E+00	-0.1867640E+01	0.6826566E+01	-0.5983610E+01	0.2439430E-01	0.1543613E+00	-0.7756326E+00	-0.6212713E+00
26	-1.871578	2.494935	-1.103195	0.3352873E+00	-0.1862280E+01	0.6801663E+01	-0.5987746E+01	0.2332646E-01	0.1542392E+00	-0.7740484E+00	-0.6198092E+00
27	-2.861074	1.824012	-0.869954	0.3343341E+00	-0.1859687E+01	0.6787405E+01	-0.5967710E+01	0.2340383E-01	0.1524719E+00	-0.7698657E+00	-0.6173938E+00

Bond paths

#BP	#CP	Atom	Atom	Distance	BP Length	BP Steps
1	22	1	2	1.729835	1.729854	21
2	17	1	3	2.180503	2.181800	25
3	15	1	4	1.893164	1.894613	23
4	18	1	5	2.308351	2.309451	27
5	16	1	6	1.728661	1.728723	21
6	20	1	7	2.303653	2.304841	27
7	19	3	13	0.980016	0.980229	16
8	21	3	14	0.980979	0.981175	16
9	23	4	10	0.979985	0.980238	18
10	25	5	11	0.978939	0.979048	17
11	24	5	12	0.978915	0.979039	18
12	27	7	8	0.980509	0.980622	17
13	26	7	9	0.979699	0.979809	17

Timing

Factor
Cpu	792.65
System	181.19
Elapsed	1029.12

Report data

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