Disulfoton_CONF9_gas

Title:	Disulfoton_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384720
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_CONF9_gas
S	0.144250	-0.334195	-1.992332
S	-3.498273	-1.479390	0.274567
S	0.247409	1.459190	0.916452
P	1.193486	0.318773	-0.319479
O	1.756119	-1.055792	0.274797
O	2.522244	0.941571	-0.964929
C	-1.559395	-0.354698	-1.331432
C	-1.816718	-1.519857	-0.397003
C	2.520651	-1.057295	1.491586
C	2.694257	2.344527	-1.188717
C	-3.305408	-0.238942	1.590602
C	1.684897	-1.559543	2.646087
C	1.922484	2.844022	-2.389037
C	-2.542385	-0.744659	2.800151
H	-2.200588	-0.414497	-2.211003
H	-1.743735	0.604247	-0.848328
H	-1.095181	-1.536991	0.420525
H	-1.711315	-2.465587	-0.929357
H	3.373548	-1.710657	1.306292
H	2.912021	-0.060007	1.710189
H	2.407209	2.894850	-0.289593
H	3.766391	2.473431	-1.336065
H	-2.835145	0.657956	1.184356
H	-4.324812	0.036742	1.864984
H	0.867066	-0.873371	2.860594
H	1.271456	-2.545549	2.435337
H	2.302337	-1.638347	3.541157
H	0.846670	2.789948	-2.226316
H	2.179554	3.887623	-2.572690
H	2.163446	2.273415	-3.285211
H	-1.517366	-1.009695	2.543601
H	-2.488851	0.030775	3.565900
H	-3.023034	-1.621624	3.231172

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	1.827461
S1	P4	2.079832
S2	C8	1.811152
S2	C11	1.818751
S3	P4	1.929543
P4	O6	1.603147
P4	O5	1.599734
O5	C9	1.437041
O6	C10	1.431068
C7	H16	1.089471
C7	C8	1.515575
C7	H15	1.090114
C8	H17	1.090533
C8	H18	1.090374
C9	H20	1.093408
C9	H19	1.090252
C9	C12	1.511162
C10	H22	1.089862
C10	H21	1.092555
C10	C13	1.511918
C11	H23	1.091150
C11	H24	1.091087
C11	C14	1.516892
C12	H26	1.089751
C12	H27	1.090226
C12	H25	1.088895
C13	H28	1.089393
C13	H30	1.089396
C13	H29	1.090374
C14	H31	1.089370
C14	H33	1.088977
C14	H32	1.091117

Total SCF energy

	Value	Units
Total Energy	-2002.86656215	Eh
Nuclear Repulsion	1563.20454888	Eh
Electronic Energy	-3566.07111103	Eh
One Electron Energy	-5869.35980183	Eh
Two Electron Energy	2303.28869080	Eh
Potential Energy	-4000.76830459	Eh
Kinetic Energy	1997.90174244	Eh
Virial Ratio	2.00248502
Dispersion correction	-0.016877444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03299	0.83840	0.87139
y	1.69242	-1.36638	0.32604
z	10.39366	-10.23143	0.16223
μ [Debye]			2.40055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86656215	Eh
Final Single Point Energy	-2002.88343959
Nuclear Repulsion	1563.20454888	Eh
Dispersion correction	-0.016877444	Eh

Report data

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