Terbufos_CONF112_gas

Title:	Terbufos_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391875
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_CONF112_gas
S	2.239881	-0.046002	-1.130451
S	0.187117	-1.586128	0.639334
S	-1.619054	-0.095250	-1.842679
P	-1.382215	-0.321556	0.053114
O	-2.545205	-1.048166	0.870808
O	-1.223333	1.027803	0.903992
C	3.477012	0.020052	0.237762
C	4.613948	0.863494	-0.336419
C	2.882466	0.713452	1.459494
C	3.990654	-1.365984	0.598924
C	1.264687	-1.522819	-0.829076
C	-3.925371	-0.892944	0.516050
C	-0.494173	2.159974	0.409232
C	-4.464352	0.491529	0.801168
C	-1.440226	3.217264	-0.111846
H	5.084419	0.375824	-1.190121
H	4.263684	1.845307	-0.659840
H	5.377091	1.023867	0.428018
H	3.631995	0.787251	2.251902
H	2.025742	0.170165	1.854520
H	2.556508	1.724477	1.214316
H	4.359318	-1.901276	-0.276955
H	4.817719	-1.274841	1.306293
H	3.226473	-1.974848	1.083533
H	0.642668	-1.644076	-1.716989
H	1.896186	-2.406298	-0.744781
H	-4.056834	-1.148160	-0.538035
H	-4.446775	-1.640940	1.111589
H	0.083484	2.533340	1.256243
H	0.215732	1.857312	-0.364251
H	-4.282528	0.786551	1.833873
H	-4.024233	1.240540	0.143965
H	-5.541458	0.497901	0.631396
H	-2.153885	3.524765	0.652872
H	-0.873310	4.097942	-0.415886
H	-1.988063	2.854939	-0.981039

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	1.845769
S1	C11	1.795221
S2	P4	2.098952
S2	C11	1.822469
S3	P4	1.923886
P4	O5	1.596600
P4	O6	1.603124
O5	C12	1.433459
O6	C13	1.434668
C7	C8	1.527646
C7	C9	1.525424
C7	C10	1.521631
C8	H16	1.089941
C8	H17	1.091441
C8	H18	1.092003
C9	H21	1.090198
C9	H19	1.093229
C9	H20	1.088661
C10	H22	1.090695
C10	H23	1.092115
C10	H24	1.090658
C11	H26	1.089234
C11	H25	1.090871
C12	H27	1.092480
C12	C14	1.512798
C12	H28	1.089049
C13	H30	1.092632
C13	H29	1.091108
C13	C15	1.511423
C14	H31	1.089301
C14	H33	1.090422
C14	H32	1.089329
C15	H35	1.090609
C15	H36	1.089450
C15	H34	1.090257

Total SCF energy

	Value	Units
Total Energy	-2042.17887417	Eh
Nuclear Repulsion	1729.95389441	Eh
Electronic Energy	-3772.13276859	Eh
One Electron Energy	-6254.81930588	Eh
Two Electron Energy	2482.68653729	Eh
Potential Energy	-4079.18464247	Eh
Kinetic Energy	2037.00576830	Eh
Virial Ratio	2.00253956
Dispersion correction	-0.018906674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.00100	-10.66372	0.33728
y	11.61620	-11.32131	0.29489
z	6.81834	-6.10659	0.71174
μ [Debye]			2.13767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17887417	Eh
Final Single Point Energy	-2042.19778085
Nuclear Repulsion	1729.95389441	Eh
Dispersion correction	-0.018906674	Eh

Report data

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