Disulfoton_CONF362_gas

Title:	Disulfoton_CONF362_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384773
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_CONF362_gas
S	0.525164	-0.942619	-1.180641
S	-3.829616	-0.961340	-0.367478
S	-0.103377	1.046440	1.525957
P	1.207455	0.398550	0.290291
O	2.442904	-0.304139	1.007694
O	1.961211	1.484386	-0.624163
C	-1.113948	-1.426065	-0.522778
C	-2.203709	-0.496056	-1.017997
C	3.502297	-0.951235	0.288750
C	1.199967	2.418692	-1.394821
C	-3.770787	-0.196616	1.281911
C	3.531854	-2.419835	0.637702
C	2.147650	3.203609	-2.269613
C	-3.940679	1.310754	1.261122
H	-1.062655	-1.444849	0.564416
H	-1.281405	-2.445303	-0.869340
H	-2.277682	-0.542672	-2.105247
H	-1.976304	0.536539	-0.751469
H	3.392945	-0.818004	-0.790743
H	4.427677	-0.453795	0.581342
H	0.468226	1.882678	-2.008045
H	0.650017	3.077372	-0.718063
H	-4.582850	-0.669108	1.836861
H	-2.841985	-0.476297	1.782066
H	2.621697	-2.917757	0.305645
H	4.378847	-2.898287	0.145048
H	3.638542	-2.568876	1.711500
H	1.583532	3.926384	-2.859012
H	2.877580	3.752198	-1.675238
H	2.682458	2.552693	-2.960951
H	-4.883910	1.594743	0.795436
H	-3.926086	1.708101	2.277547
H	-3.131276	1.797033	0.717118

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	P4	2.104257
S1	C7	1.831172
S2	C11	1.818996
S2	C8	1.811971
S3	P4	1.914396
P4	O6	1.607300
P4	O5	1.592097
O5	C9	1.434548
O6	C10	1.430501
C7	H16	1.089492
C7	C8	1.515829
C7	H15	1.088565
C8	H17	1.090760
C8	H18	1.090414
C9	H20	1.090589
C9	H19	1.093167
C9	C12	1.509777
C10	H22	1.092843
C10	C13	1.509788
C10	H21	1.094897
C11	C14	1.517056
C11	H24	1.091352
C11	H23	1.091176
C12	H27	1.089329
C12	H26	1.090423
C12	H25	1.089300
C13	H29	1.089509
C13	H30	1.089798
C13	H28	1.089965
C14	H31	1.089586
C14	H32	1.091429
C14	H33	1.089743

Total SCF energy

	Value	Units
Total Energy	-2002.86560855	Eh
Nuclear Repulsion	1535.14463944	Eh
Electronic Energy	-3538.01024799	Eh
One Electron Energy	-5813.12536375	Eh
Two Electron Energy	2275.11511576	Eh
Potential Energy	-4000.75435138	Eh
Kinetic Energy	1997.88874283	Eh
Virial Ratio	2.00249106
Dispersion correction	-0.015310117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31242	0.58657	0.89898
y	3.29073	-3.30670	-0.01597
z	-3.38084	2.61067	-0.77018
μ [Debye]			3.00922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86560855	Eh
Final Single Point Energy	-2002.88091867
Nuclear Repulsion	1535.14463944	Eh
Dispersion correction	-0.015310117	Eh

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