Terbufos_CONF560_gas

Title:	Terbufos_CONF560_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391598
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_CONF560_gas
S	2.451213	-1.949331	0.443048
S	0.128800	-0.748954	-0.978638
S	-2.561743	0.939742	-1.953665
P	-1.434895	0.515594	-0.461697
O	-2.156314	-0.158799	0.811561
O	-0.664652	1.724859	0.260735
C	3.711260	-0.607482	0.366787
C	5.006731	-1.351089	0.048939
C	3.397992	0.396252	-0.733717
C	3.824762	0.086448	1.718467
C	0.903565	-1.062423	0.654602
C	-3.297872	-1.010352	0.678535
C	-1.222642	3.044630	0.306125
C	-2.943845	-2.398452	0.194510
C	-2.430403	3.149099	1.210426
H	4.949713	-1.859425	-0.913887
H	5.835663	-0.642369	0.005141
H	5.245173	-2.092772	0.812795
H	4.210441	1.123704	-0.804919
H	2.479166	0.950785	-0.541998
H	3.292576	-0.091717	-1.701730
H	2.905870	0.608575	1.990279
H	4.057162	-0.623065	2.511984
H	4.619133	0.835964	1.687587
H	0.241905	-1.687976	1.250418
H	1.056366	-0.125134	1.187147
H	-3.735955	-1.048374	1.675936
H	-4.024041	-0.544313	0.008191
H	-0.411138	3.675059	0.668248
H	-1.472856	3.364980	-0.708002
H	-3.838540	-3.022131	0.205750
H	-2.560558	-2.385467	-0.824747
H	-2.200939	-2.871393	0.837112
H	-2.214807	2.778291	2.211569
H	-2.727428	4.195094	1.293302
H	-3.280566	2.597700	0.809800

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	1.842306
S1	C11	1.796267
S2	C11	1.834665
S2	P4	2.076404
S3	P4	1.917200
P4	O5	1.611346
P4	O6	1.605461
O5	C12	1.430382
O6	C13	1.433600
C7	C9	1.522080
C7	C10	1.523634
C7	C8	1.527162
C8	H17	1.091481
C8	H16	1.090271
C8	H18	1.091066
C9	H19	1.092854
C9	H20	1.090185
C9	H21	1.089163
C10	H24	1.092590
C10	H22	1.091266
C10	H23	1.089536
C11	H25	1.088167
C11	H26	1.088790
C12	H27	1.090033
C12	H28	1.092646
C12	C14	1.512097
C13	H30	1.092559
C13	H29	1.089547
C13	C15	1.512402
C14	H31	1.090679
C14	H32	1.089019
C14	H33	1.090193
C15	H36	1.089642
C15	H34	1.089159
C15	H35	1.090503

Total SCF energy

	Value	Units
Total Energy	-2042.18035384	Eh
Nuclear Repulsion	1691.03024097	Eh
Electronic Energy	-3733.21059481	Eh
One Electron Energy	-6176.74515618	Eh
Two Electron Energy	2443.53456137	Eh
Potential Energy	-4079.18329943	Eh
Kinetic Energy	2037.00294559	Eh
Virial Ratio	2.00254168
Dispersion correction	-0.017647701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.44247	-12.10356	0.33892
y	3.15560	-2.72822	0.42738
z	12.20750	-10.89778	1.30973
μ [Debye]			3.60622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18035384	Eh
Final Single Point Energy	-2042.19800154
Nuclear Repulsion	1691.03024097	Eh
Dispersion correction	-0.017647701	Eh

Report data

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