Terbufos_CONF350_water

Title:	Terbufos_CONF350_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391001
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF350_water
S	1.769668	-1.301909	0.963618
S	0.007516	1.062972	1.466685
S	-0.353138	1.732641	-1.851536
P	-1.105933	0.884588	-0.296938
O	-1.401184	-0.653322	-0.574576
O	-2.516709	1.422843	0.231439
C	2.813681	-1.707046	-0.501853
C	4.140277	-0.964902	-0.433153
C	3.040315	-3.210873	-0.383214
C	2.074315	-1.393160	-1.793685
C	1.645363	0.504138	0.911812
C	-1.952047	-1.559422	0.406408
C	-2.741004	2.824063	0.502053
C	-1.633349	-2.967285	-0.021699
C	-4.176818	3.152785	0.190615
H	4.674706	-1.186186	0.491180
H	4.775062	-1.265446	-1.270363
H	4.009323	0.116253	-0.498825
H	3.566147	-3.471818	0.536244
H	3.648347	-3.552887	-1.223085
H	2.100004	-3.764792	-0.409982
H	1.851316	-0.331159	-1.899709
H	2.691605	-1.681044	-2.648361
H	1.134417	-1.941845	-1.857008
H	2.354652	0.968248	1.595766
H	1.839668	0.898554	-0.086316
H	-1.523771	-1.349192	1.388644
H	-3.029691	-1.398440	0.460542
H	-2.514011	3.009964	1.552847
H	-2.065930	3.431853	-0.104609
H	-2.083711	-3.663722	0.685723
H	-2.036668	-3.189884	-1.009805
H	-0.557503	-3.143273	-0.030541
H	-4.865159	2.553991	0.786969
H	-4.357812	4.201608	0.425299
H	-4.401246	3.000687	-0.864846

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.811061
S1	C7	1.844371
S2	C11	1.817339
S2	P4	2.093312
S3	P4	1.924232
P4	O6	1.599747
P4	O5	1.590416
O5	C12	1.444575
O6	C13	1.444631
C7	C9	1.525429
C7	C10	1.521189
C7	C8	1.521629
C8	H17	1.092794
C8	H18	1.091035
C8	H16	1.090400
C9	H19	1.090869
C9	H21	1.091663
C9	H20	1.091815
C10	H23	1.092884
C10	H24	1.090171
C10	H22	1.090328
C11	H26	1.090678
C11	H25	1.089166
C12	C14	1.505630
C12	H27	1.091973
C12	H28	1.090946
C13	H29	1.090987
C13	H30	1.092324
C13	C15	1.505528
C14	H31	1.090090
C14	H32	1.090216
C14	H33	1.090181
C15	H35	1.089892
C15	H36	1.089725
C15	H34	1.089957

Solvation input


CPCM Dielectric	-0.01963620Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18763162	Eh
Nuclear Repulsion	1722.25799163	Eh
Electronic Energy	-3764.44562326	Eh
One Electron Energy	-6239.97926838	Eh
Two Electron Energy	2475.53364512	Eh
Potential Energy	-4079.15985670	Eh
Kinetic Energy	2036.97222507	Eh
Virial Ratio	2.00256037
Dispersion correction	-0.018760847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.26209	-6.22472	0.03738
y	-12.62274	12.29733	-0.32541
z	-2.60462	3.67927	1.07465
μ [Debye]			2.85559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18763162	Eh
Final Single Point Energy	-2042.20639247
CPCM Dielectric	-0.0196362	Eh
Nuclear Repulsion	1722.25799163	Eh
Dispersion correction	-0.018760847	Eh

Report data

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