Terbufos_CONF429_gas

Title:	Terbufos_CONF429_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391663
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_CONF429_gas
S	1.570122	-1.620635	-0.140232
S	-0.228905	-0.368980	1.853637
S	-0.149434	1.930994	-0.676183
P	-1.247359	0.813247	0.438266
O	-2.262847	-0.157004	-0.326946
O	-2.263164	1.534655	1.436625
C	3.183635	-1.233733	-0.935966
C	4.312119	-1.316911	0.083820
C	3.346811	-2.330028	-1.986467
C	3.149658	0.132911	-1.608782
C	1.444968	-0.376889	1.164394
C	-1.843158	-1.030245	-1.384139
C	-2.828631	2.815729	1.124487
C	-1.974493	-2.469769	-0.945835
C	-3.822679	2.763526	-0.014007
H	5.276707	-1.186330	-0.412019
H	4.235373	-0.536642	0.842283
H	4.319547	-2.282249	0.588872
H	2.540809	-2.303926	-2.721101
H	3.364298	-3.322177	-1.533904
H	4.287627	-2.189015	-2.521987
H	3.034052	0.946003	-0.892553
H	4.085792	0.305276	-2.145876
H	2.327403	0.205791	-2.318984
H	2.095992	-0.611497	2.006539
H	1.679742	0.622299	0.795715
H	-2.491738	-0.815962	-2.234811
H	-0.817168	-0.807155	-1.686227
H	-3.309965	3.135752	2.047426
H	-2.024438	3.520690	0.899746
H	-2.996369	-2.701937	-0.646594
H	-1.704717	-3.129745	-1.770872
H	-1.310051	-2.690160	-0.111616
H	-4.603773	2.027228	0.170518
H	-4.295535	3.740208	-0.122037
H	-3.337358	2.527290	-0.960493

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	1.840193
S1	C11	1.806825
S2	P4	2.106700
S2	C11	1.810240
S3	P4	1.922705
P4	O6	1.596562
P4	O5	1.599422
O5	C12	1.433996
O6	C13	1.434689
C7	C8	1.523272
C7	C9	1.527102
C7	C10	1.523664
C8	H16	1.092400
C8	H18	1.089500
C8	H17	1.090860
C9	H20	1.090632
C9	H19	1.090875
C9	H21	1.091696
C10	H23	1.092944
C10	H22	1.089710
C10	H24	1.088945
C11	H26	1.090605
C11	H25	1.089991
C12	C14	1.510493
C12	H27	1.090970
C12	H28	1.092557
C13	H30	1.092797
C13	H29	1.088997
C13	C15	1.512291
C14	H33	1.089026
C14	H31	1.089806
C14	H32	1.090428
C15	H36	1.089578
C15	H35	1.090491
C15	H34	1.089170

Total SCF energy

	Value	Units
Total Energy	-2042.17936558	Eh
Nuclear Repulsion	1723.96352680	Eh
Electronic Energy	-3766.14289237	Eh
One Electron Energy	-6242.93124768	Eh
Two Electron Energy	2476.78835531	Eh
Potential Energy	-4079.19329162	Eh
Kinetic Energy	2037.01392604	Eh
Virial Ratio	2.00253579
Dispersion correction	-0.018301660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.90628	-10.63397	0.27231
y	-6.11481	6.02450	-0.09030
z	-12.19498	11.90176	-0.29323
μ [Debye]			1.04272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17936558	Eh
Final Single Point Energy	-2042.19766724
Nuclear Repulsion	1723.9635268	Eh
Dispersion correction	-0.018301660	Eh

Report data

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