Terbufos_CONF232_gas

Title:	Terbufos_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391798
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_CONF232_gas
S	1.624838	-1.469740	-0.800848
S	0.884330	1.459504	-0.079386
S	-1.796315	0.157645	-1.716784
P	-1.085595	0.786442	-0.042635
O	-1.105262	-0.231696	1.182710
O	-1.809206	2.060871	0.611711
C	2.946826	-1.638128	0.469892
C	4.268641	-1.074597	-0.033403
C	2.548158	-0.992001	1.791739
C	3.061503	-3.151429	0.649098
C	1.608091	0.264305	-1.258774
C	-2.183487	-1.163710	1.359546
C	-2.191388	3.179737	-0.199609
C	-1.736670	-2.557447	0.991879
C	-3.681188	3.170888	-0.447770
H	4.234740	0.009430	-0.150195
H	5.061661	-1.287798	0.687089
H	4.553052	-1.514307	-0.989400
H	3.291620	-1.230841	2.556809
H	1.577972	-1.351300	2.132774
H	2.485213	0.091751	1.717038
H	3.813895	-3.374461	1.408013
H	2.117932	-3.587751	0.980925
H	3.358405	-3.647010	-0.275729
H	2.608590	0.641555	-1.469136
H	1.031644	0.316259	-2.182686
H	-2.465760	-1.098075	2.410874
H	-3.051440	-0.871734	0.763415
H	-1.887166	4.070500	0.351012
H	-1.645646	3.175814	-1.147076
H	-2.540364	-3.265947	1.195529
H	-1.482227	-2.617268	-0.064899
H	-0.864310	-2.858039	1.571878
H	-3.972437	2.298177	-1.030566
H	-4.237577	3.168917	0.489172
H	-3.967142	4.062578	-1.006542

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	1.841409
S1	C11	1.793569
S2	C11	1.828466
S2	P4	2.082059
S3	P4	1.924392
P4	O6	1.604977
P4	O5	1.593255
O5	C12	1.436137
O6	C13	1.433933
C7	C10	1.528184
C7	C8	1.522520
C7	C9	1.524367
C8	H17	1.092449
C8	H16	1.090827
C8	H18	1.090030
C9	H19	1.093212
C9	H21	1.088146
C9	H20	1.089340
C10	H23	1.091243
C10	H22	1.091691
C10	H24	1.090439
C11	H25	1.089756
C11	H26	1.090231
C12	H27	1.090540
C12	C14	1.509082
C12	H28	1.092687
C13	H29	1.090501
C13	C15	1.510353
C13	H30	1.093409
C14	H32	1.088623
C14	H33	1.089847
C14	H31	1.090582
C15	H36	1.090462
C15	H34	1.089083
C15	H35	1.089694

Total SCF energy

	Value	Units
Total Energy	-2042.18025685	Eh
Nuclear Repulsion	1734.71324704	Eh
Electronic Energy	-3776.89350388	Eh
One Electron Energy	-6264.55893217	Eh
Two Electron Energy	2487.66542829	Eh
Potential Energy	-4079.20199757	Eh
Kinetic Energy	2037.02174073	Eh
Virial Ratio	2.00253238
Dispersion correction	-0.018452479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.01351	-7.64930	0.36422
y	-9.11926	9.31041	0.19115
z	8.11373	-7.48396	0.62977
μ [Debye]			1.91194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18025685	Eh
Final Single Point Energy	-2042.19870932
Nuclear Repulsion	1734.71324704	Eh
Dispersion correction	-0.018452479	Eh

Report data

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