Terbufos_CONF444_gas

Title:	Terbufos_CONF444_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391651
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_CONF444_gas
S	1.708193	-0.738500	1.286176
S	0.683307	0.807447	-1.199899
S	-2.487182	0.853700	-2.104560
P	-1.306298	0.845695	-0.596220
O	-1.472228	-0.351531	0.458284
O	-1.358158	2.088690	0.410998
C	3.206366	-1.533320	0.573816
C	3.226436	-2.912275	1.230842
C	3.101053	-1.676453	-0.938573
C	4.457698	-0.752620	0.959255
C	1.574387	0.819887	0.402090
C	-1.470995	-1.709238	0.007643
C	-2.534445	2.895650	0.555736
C	-1.639006	-2.602904	1.210889
C	-3.635573	2.186724	1.311330
H	4.104129	-3.468367	0.895758
H	3.274040	-2.840116	2.318539
H	2.341541	-3.493004	0.967139
H	3.121126	-0.713038	-1.448809
H	2.183680	-2.185687	-1.232231
H	3.948765	-2.255694	-1.313429
H	4.551215	-0.660033	2.040752
H	5.348827	-1.260047	0.581708
H	4.462525	0.252415	0.534735
H	1.093981	1.533758	1.068762
H	2.562586	1.221678	0.175886
H	-2.281368	-1.851802	-0.712250
H	-0.524859	-1.922691	-0.497845
H	-2.198740	3.781799	1.093533
H	-2.883829	3.209720	-0.430673
H	-0.819088	-2.466448	1.914544
H	-2.578265	-2.403823	1.726695
H	-1.645619	-3.645738	0.892849
H	-4.460857	2.878859	1.481686
H	-4.024654	1.341127	0.744884
H	-3.288323	1.827763	2.279583

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	1.796686
S1	C7	1.839488
S2	C11	1.833179
S2	P4	2.079524
S3	P4	1.915631
P4	O5	1.604014
P4	O6	1.600692
O5	C12	1.430541
O6	C13	1.433801
C7	C9	1.522793
C7	C8	1.527613
C7	C10	1.524430
C8	H16	1.091726
C8	H17	1.091127
C8	H18	1.090791
C9	H20	1.089554
C9	H21	1.093002
C9	H19	1.090372
C10	H23	1.092765
C10	H22	1.089474
C10	H24	1.091025
C11	H26	1.090478
C11	H25	1.088510
C12	H27	1.093286
C12	H28	1.093734
C12	C14	1.508200
C13	H29	1.089580
C13	H30	1.092571
C13	C15	1.511946
C14	H31	1.089044
C14	H32	1.089907
C14	H33	1.090273
C15	H36	1.089472
C15	H34	1.090489
C15	H35	1.089624

Total SCF energy

	Value	Units
Total Energy	-2042.18176125	Eh
Nuclear Repulsion	1717.13174653	Eh
Electronic Energy	-3759.31350778	Eh
One Electron Energy	-6229.07677805	Eh
Two Electron Energy	2469.76327027	Eh
Potential Energy	-4079.19121507	Eh
Kinetic Energy	2037.00945381	Eh
Virial Ratio	2.00253917
Dispersion correction	-0.018157446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.71554	-11.81848	0.89706
y	-13.51159	13.19636	-0.31523
z	12.37415	-11.41002	0.96413
μ [Debye]			3.44189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18176125	Eh
Final Single Point Energy	-2042.1999187
Nuclear Repulsion	1717.13174653	Eh
Dispersion correction	-0.018157446	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License