Terbufos_CONF85_gas

Title:	Terbufos_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391554
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_CONF85_gas
S	1.808456	-0.947036	1.205111
S	0.303819	0.757697	-0.897906
S	-2.884598	0.544264	-1.637745
P	-1.638726	0.508061	-0.182206
O	-1.595294	-0.781311	0.758543
O	-1.819091	1.593569	0.985804
C	3.371454	-1.249507	0.281366
C	3.729471	-2.690078	0.640104
C	3.171259	-1.123581	-1.223183
C	4.467218	-0.306309	0.764181
C	1.289528	0.679067	0.646029
C	-1.976269	-2.078732	0.281458
C	-2.368350	2.889904	0.726691
C	-1.016424	-2.661765	-0.731501
C	-1.405412	3.816588	0.017601
H	4.674866	-2.963122	0.167436
H	3.846596	-2.821170	1.716809
H	2.967972	-3.389375	0.293145
H	4.081488	-1.435277	-1.741568
H	2.965538	-0.097815	-1.530996
H	2.348626	-1.745755	-1.573793
H	4.228663	0.739174	0.562440
H	4.637244	-0.410810	1.835233
H	5.405183	-0.522700	0.247031
H	0.718701	1.134103	1.454064
H	2.153558	1.321324	0.476169
H	-2.011913	-2.696342	1.177771
H	-2.985380	-2.023710	-0.133507
H	-3.291179	2.784066	0.151753
H	-2.627545	3.281145	1.710069
H	0.001148	-2.682243	-0.344756
H	-1.322700	-3.683546	-0.959460
H	-1.023346	-2.098787	-1.664334
H	-1.198582	3.485884	-0.999152
H	-1.845621	4.812575	-0.039486
H	-0.458788	3.898646	0.551611

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	1.796126
S1	C7	1.840586
S2	C11	1.833450
S2	P4	2.085192
S3	P4	1.916273
P4	O5	1.596676
P4	O6	1.604714
O5	C12	1.433894
O6	C13	1.431541
C7	C8	1.527126
C7	C9	1.523024
C7	C10	1.524281
C8	H17	1.090962
C8	H18	1.090540
C8	H16	1.091668
C9	H19	1.092883
C9	H21	1.089382
C9	H20	1.090535
C10	H23	1.089487
C10	H22	1.091166
C10	H24	1.092725
C11	H25	1.088954
C11	H26	1.089906
C12	H28	1.092487
C12	H27	1.089077
C12	C14	1.512387
C13	H30	1.089626
C13	C15	1.512879
C13	H29	1.092414
C14	H31	1.088781
C14	H33	1.089573
C14	H32	1.090783
C15	H36	1.089953
C15	H34	1.089004
C15	H35	1.090428

Total SCF energy

	Value	Units
Total Energy	-2042.17926272	Eh
Nuclear Repulsion	1724.75383838	Eh
Electronic Energy	-3766.93310110	Eh
One Electron Energy	-6244.35812878	Eh
Two Electron Energy	2477.42502768	Eh
Potential Energy	-4079.19291860	Eh
Kinetic Energy	2037.01365588	Eh
Virial Ratio	2.00253587
Dispersion correction	-0.018813462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.22074	-20.09399	1.12675
y	-5.39499	5.47938	0.08439
z	1.64128	-1.14198	0.49931
μ [Debye]			3.13991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17926272	Eh
Final Single Point Energy	-2042.19807618
Nuclear Repulsion	1724.75383838	Eh
Dispersion correction	-0.018813462	Eh

Report data

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