Terbufos_CONF160_octanol

Title:	Terbufos_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391512
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_CONF160_octanol
S	1.801303	-1.202041	-0.825112
S	0.852446	1.506912	0.341374
S	-1.521559	0.669162	-1.976335
P	-1.104371	0.925032	-0.110327
O	-1.456388	-0.307935	0.847048
O	-1.819011	2.133953	0.652868
C	3.253807	-1.575342	0.250849
C	3.163952	-3.082403	0.473033
C	4.545351	-1.229661	-0.477055
C	3.170332	-0.842796	1.581299
C	1.774646	0.590045	-0.941813
C	-1.582773	-1.679452	0.437213
C	-3.171577	2.539663	0.365147
C	-2.916036	-2.217219	0.893904
C	-4.205455	1.521240	0.780316
H	2.252202	-3.360246	1.004572
H	3.192023	-3.636174	-0.467412
H	4.013190	-3.414640	1.073909
H	4.623324	-0.163516	-0.696639
H	4.633251	-1.775308	-1.416855
H	5.405109	-1.491258	0.145207
H	3.272284	0.236815	1.466213
H	2.230369	-1.040960	2.096570
H	3.986336	-1.173480	2.229231
H	2.782369	1.006043	-0.917530
H	1.349359	0.845785	-1.912037
H	-1.484716	-1.761975	-0.646340
H	-0.757225	-2.230509	0.887965
H	-3.300061	3.467354	0.920348
H	-3.257658	2.772573	-0.698363
H	-3.744001	-1.710051	0.397787
H	-2.978128	-3.277513	0.645462
H	-3.044432	-2.120454	1.972593
H	-5.195813	1.966533	0.676616
H	-4.182943	0.630381	0.152763
H	-4.083125	1.222127	1.821415

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	1.796080
S1	C7	1.845756
S2	C11	1.826928
S2	P4	2.090873
S3	P4	1.929119
P4	O6	1.598333
P4	O5	1.600216
O5	C12	1.437010
O6	C13	1.441117
C7	C8	1.525999
C7	C9	1.522309
C7	C10	1.521081
C8	H18	1.092080
C8	H16	1.091338
C8	H17	1.091736
C9	H20	1.090267
C9	H21	1.093081
C9	H19	1.091312
C10	H22	1.090504
C10	H24	1.093174
C10	H23	1.090093
C11	H25	1.090481
C11	H26	1.089774
C12	H27	1.091106
C12	C14	1.508426
C12	H28	1.090124
C13	H30	1.092113
C13	H29	1.088746
C13	C15	1.509455
C14	H32	1.090781
C14	H33	1.090605
C14	H31	1.090357
C15	H34	1.090802
C15	H36	1.090101
C15	H35	1.089935

Solvation input


CPCM Dielectric	-0.01672683Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.19769716	Eh
Nuclear Repulsion	1714.44351293	Eh
Electronic Energy	-3756.64121009	Eh
One Electron Energy	-6224.47146781	Eh
Two Electron Energy	2467.83025772	Eh
Potential Energy	-4079.15453514	Eh
Kinetic Energy	2036.95683798	Eh
Virial Ratio	2.00257289
Dispersion correction	-0.018048010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.01208	-5.55507	0.45701
y	-15.05058	14.43237	-0.61820
z	8.97855	-8.00934	0.96921
μ [Debye]			3.14444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19769716	Eh
Final Single Point Energy	-2042.21574517
CPCM Dielectric	-0.01672683	Eh
Nuclear Repulsion	1714.44351293	Eh
Dispersion correction	-0.018048010	Eh

Report data

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