Terbufos_CONF382_gas

Title:	Terbufos_CONF382_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391691
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_CONF382_gas
S	2.055186	-0.108825	1.182449
S	0.515619	0.013296	-1.507840
S	-2.753088	-0.293734	-1.698962
P	-1.329409	0.495591	-0.686552
O	-1.224529	0.121467	0.869502
O	-1.284836	2.092268	-0.585156
C	3.439131	-1.221731	0.695784
C	4.694308	-0.412665	0.391861
C	3.665167	-2.081135	1.937864
C	3.061123	-2.102935	-0.486810
C	1.676120	0.796049	-0.323005
C	-1.319430	-1.247068	1.289921
C	-2.483652	2.878998	-0.617700
C	-2.688385	-1.532860	1.861980
C	-3.336717	2.710128	0.619469
H	5.526794	-1.082596	0.163489
H	4.565801	0.238180	-0.474357
H	4.980939	0.209002	1.239430
H	2.785014	-2.679266	2.175836
H	3.910639	-1.473816	2.810206
H	4.497846	-2.765613	1.765114
H	2.134513	-2.645306	-0.303786
H	2.932706	-1.530608	-1.405799
H	3.853965	-2.831983	-0.671808
H	1.283028	1.767536	-0.028885
H	2.583109	0.988987	-0.896037
H	-1.100051	-1.921770	0.457585
H	-0.534066	-1.385008	2.031499
H	-2.135889	3.906787	-0.712932
H	-3.053807	2.629508	-1.515223
H	-2.722665	-2.555511	2.239218
H	-2.917772	-0.862689	2.689923
H	-3.460471	-1.427414	1.101206
H	-3.765455	1.710328	0.676794
H	-2.765495	2.896042	1.527801
H	-4.162978	3.421107	0.586057

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	C7	1.841387
S1	C11	1.796908
S2	C11	1.833930
S2	P4	2.076355
S3	P4	1.916995
P4	O6	1.600514
P4	O5	1.603831
O5	C12	1.434798
O6	C13	1.434281
C7	C8	1.523951
C7	C10	1.522478
C7	C9	1.527230
C8	H16	1.092700
C8	H18	1.089495
C8	H17	1.091076
C9	H21	1.091653
C9	H20	1.090905
C9	H19	1.090441
C10	H24	1.092856
C10	H23	1.090225
C10	H22	1.089160
C11	H26	1.090055
C11	H25	1.088492
C12	C14	1.510949
C12	H28	1.088927
C12	H27	1.093679
C13	H29	1.089201
C13	H30	1.092186
C13	C15	1.512225
C14	H32	1.089604
C14	H31	1.090550
C14	H33	1.089042
C15	H36	1.090557
C15	H35	1.089002
C15	H34	1.089359

Total SCF energy

	Value	Units
Total Energy	-2042.18045433	Eh
Nuclear Repulsion	1713.33194249	Eh
Electronic Energy	-3755.51239682	Eh
One Electron Energy	-6221.52472969	Eh
Two Electron Energy	2466.01233288	Eh
Potential Energy	-4079.19220369	Eh
Kinetic Energy	2037.01174936	Eh
Virial Ratio	2.00253740
Dispersion correction	-0.018079642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.43718	-11.48130	0.95588
y	-5.86692	6.05625	0.18933
z	13.53131	-12.71974	0.81157
μ [Debye]			3.22338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18045433	Eh
Final Single Point Energy	-2042.19853398
Nuclear Repulsion	1713.33194249	Eh
Dispersion correction	-0.018079642	Eh

Report data

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