Disulfoton_CONF837_gas

Title:	Disulfoton_CONF837_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384724
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF837_gas
S	-0.019645	-0.916411	-1.667410
S	-2.157293	-1.804757	0.912498
S	-0.307610	1.686439	0.582579
P	0.843687	0.447824	-0.344903
O	1.811272	-0.429989	0.584020
O	1.923978	1.092308	-1.333476
C	-1.799880	-0.558293	-1.573499
C	-2.568491	-1.643943	-0.837504
C	1.363751	-1.077114	1.777959
C	2.810096	2.120994	-0.875208
C	-3.092072	-0.409516	1.600859
C	2.552273	-1.268739	2.688489
C	3.377392	2.826575	-2.082871
C	-2.705763	-0.217641	3.055730
H	-2.145811	-0.491230	-2.606591
H	-1.938504	0.423049	-1.117755
H	-2.374810	-2.617455	-1.289796
H	-3.641616	-1.460281	-0.939338
H	0.596927	-0.469286	2.263948
H	0.904853	-2.030446	1.510894
H	2.263825	2.823318	-0.239664
H	3.605079	1.670826	-0.275805
H	-2.856778	0.495113	1.039990
H	-4.160567	-0.612216	1.505329
H	2.235379	-1.782422	3.596258
H	3.327443	-1.871412	2.216149
H	2.986666	-0.312329	2.978510
H	3.924363	2.138806	-2.726619
H	2.589721	3.296104	-2.670713
H	4.067702	3.606106	-1.760357
H	-2.878319	-1.119813	3.642941
H	-1.654872	0.056688	3.141576
H	-3.295048	0.585693	3.497463

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	1.818325
S1	P4	2.086984
S2	C8	1.804841
S2	C11	1.815034
S3	P4	1.928698
P4	O6	1.599895
P4	O5	1.603020
O5	C9	1.429873
O6	C10	1.432972
C7	H15	1.091533
C7	C8	1.520226
C7	H16	1.090849
C8	H18	1.093480
C8	H17	1.090782
C9	H19	1.092547
C9	H20	1.091216
C9	C12	1.509427
C10	H22	1.092672
C10	H21	1.093429
C10	C13	1.509344
C11	C14	1.517465
C11	H23	1.090088
C11	H24	1.091739
C12	H26	1.089591
C12	H27	1.089738
C12	H25	1.090109
C13	H30	1.090051
C13	H28	1.089319
C13	H29	1.089239
C14	H32	1.089494
C14	H33	1.089830
C14	H31	1.090187

Total SCF energy

	Value	Units
Total Energy	-2002.86471199	Eh
Nuclear Repulsion	1571.03087809	Eh
Electronic Energy	-3573.89559008	Eh
One Electron Energy	-5885.49343023	Eh
Two Electron Energy	2311.59784015	Eh
Potential Energy	-4000.77192033	Eh
Kinetic Energy	1997.90720834	Eh
Virial Ratio	2.00248135
Dispersion correction	-0.015640470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39905	-0.45973	-0.06068
y	2.38368	-2.36898	0.01470
z	9.57294	-9.55395	0.01899
μ [Debye]			0.16587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86471199	Eh
Final Single Point Energy	-2002.88035246
Nuclear Repulsion	1571.03087809	Eh
Dispersion correction	-0.015640470	Eh

Report data

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