Terbufos_CONF305_gas

Title:	Terbufos_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391739
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_CONF305_gas
S	1.681533	-1.582996	0.243270
S	-0.458478	0.084734	1.426666
S	-0.046405	1.951904	-1.403266
P	-1.158268	0.709563	-0.460264
O	-1.533028	-0.573898	-1.317444
O	-2.604782	1.238045	0.001641
C	3.309636	-1.252992	-0.550304
C	3.701682	-2.599382	-1.154895
C	3.172964	-0.207749	-1.649073
C	4.336966	-0.824392	0.490009
C	1.319856	-0.035512	1.103857
C	-1.935941	-1.852880	-0.814873
C	-2.756145	2.524382	0.610782
C	-3.313722	-1.855415	-0.191733
C	-4.231793	2.804783	0.758528
H	2.962080	-2.943567	-1.879223
H	4.655300	-2.502818	-1.677622
H	3.813745	-3.368341	-0.389825
H	2.435304	-0.507909	-2.391779
H	4.133287	-0.070057	-2.152448
H	2.865007	0.764066	-1.264150
H	4.089087	0.140444	0.934845
H	4.422026	-1.557360	1.292395
H	5.319149	-0.717278	0.023098
H	1.799631	0.008109	2.081618
H	1.623154	0.834503	0.519269
H	-1.909628	-2.504061	-1.687665
H	-1.186673	-2.217790	-0.110039
H	-2.259449	2.527699	1.585553
H	-2.272261	3.281051	-0.011304
H	-3.601058	-2.885181	0.023486
H	-3.342977	-1.303064	0.746385
H	-4.058237	-1.430748	-0.863786
H	-4.728831	2.822760	-0.210623
H	-4.720486	2.057825	1.383445
H	-4.372451	3.778561	1.227449

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	1.841027
S1	C11	1.807243
S2	P4	2.107278
S2	C11	1.811391
S3	P4	1.915438
P4	O6	1.607810
P4	O5	1.588230
O5	C12	1.432031
O6	C13	1.431302
C7	C8	1.527088
C7	C10	1.523600
C7	C9	1.522664
C8	H18	1.090499
C8	H17	1.091767
C8	H16	1.090929
C9	H20	1.092962
C9	H21	1.089692
C9	H19	1.088968
C10	H24	1.092778
C10	H23	1.090092
C10	H22	1.090977
C11	H26	1.091173
C11	H25	1.090002
C12	C14	1.512148
C12	H27	1.089263
C12	H28	1.091491
C13	C15	1.509301
C13	H30	1.092558
C13	H29	1.094028
C14	H32	1.089042
C14	H31	1.090550
C14	H33	1.089174
C15	H36	1.089915
C15	H35	1.089628
C15	H34	1.089323

Total SCF energy

	Value	Units
Total Energy	-2042.17972723	Eh
Nuclear Repulsion	1714.58124114	Eh
Electronic Energy	-3756.76096837	Eh
One Electron Energy	-6224.08982633	Eh
Two Electron Energy	2467.32885797	Eh
Potential Energy	-4079.17860137	Eh
Kinetic Energy	2036.99887414	Eh
Virial Ratio	2.00254338
Dispersion correction	-0.017650469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.25374	-7.27750	-0.02375
y	-6.18164	5.82031	-0.36133
z	0.75346	-0.04151	0.71195
μ [Debye]			2.03026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17972723	Eh
Final Single Point Energy	-2042.1973777
Nuclear Repulsion	1714.58124114	Eh
Dispersion correction	-0.017650469	Eh

Report data

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