Disulfoton_CONF90_gas

Title:	Disulfoton_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384719
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_CONF90_gas
S	0.438738	-0.631924	-1.759154
S	-3.484267	-1.456563	0.151006
S	0.231214	1.333417	1.008907
P	1.402216	0.388373	-0.196391
O	2.417402	-0.687305	0.411072
O	2.507085	1.264263	-0.944616
C	-1.323756	-0.521668	-1.294134
C	-1.725201	-1.560872	-0.266881
C	1.985784	-1.912587	1.005135
C	2.298792	2.646350	-1.253080
C	-3.470045	-0.074256	1.331786
C	1.629562	-1.755410	2.467545
C	1.313177	2.861266	-2.380858
C	-2.909720	-0.437108	2.694091
H	-1.869251	-0.669747	-2.226337
H	-1.524119	0.490077	-0.943969
H	-1.128657	-1.457037	0.640500
H	-1.555207	-2.565847	-0.655386
H	1.149208	-2.332298	0.437335
H	2.825846	-2.596792	0.885877
H	1.975757	3.176685	-0.354171
H	3.285752	3.017535	-1.526509
H	-2.928160	0.770169	0.901928
H	-4.514457	0.231371	1.413576
H	1.393803	-2.733628	2.887714
H	2.461408	-1.337776	3.033504
H	0.766268	-1.106867	2.609083
H	1.585945	2.289841	-3.267059
H	0.300640	2.582664	-2.089811
H	1.299587	3.918256	-2.648491
H	-1.857678	-0.715465	2.633579
H	-2.973971	0.417125	3.370018
H	-3.458076	-1.267554	3.137010

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	2.100363
S1	C7	1.826139
S2	C8	1.811028
S2	C11	1.818025
S3	P4	1.927977
P4	O6	1.596170
P4	O5	1.598968
O5	C9	1.428468
O6	C10	1.431328
C7	H15	1.090181
C7	C8	1.515372
C7	H16	1.089215
C8	H18	1.090784
C8	H17	1.090865
C9	C12	1.513354
C9	H19	1.094721
C9	H20	1.089983
C10	H22	1.089326
C10	H21	1.092540
C10	C13	1.513112
C11	C14	1.517070
C11	H24	1.091281
C11	H23	1.091545
C12	H25	1.090429
C12	H26	1.089356
C12	H27	1.088998
C13	H28	1.089165
C13	H30	1.090431
C13	H29	1.089752
C14	H32	1.091201
C14	H31	1.089925
C14	H33	1.089271

Total SCF energy

	Value	Units
Total Energy	-2002.86399490	Eh
Nuclear Repulsion	1565.03987483	Eh
Electronic Energy	-3567.90386973	Eh
One Electron Energy	-5872.83845566	Eh
Two Electron Energy	2304.93458593	Eh
Potential Energy	-4000.75732513	Eh
Kinetic Energy	1997.89333023	Eh
Virial Ratio	2.00248795
Dispersion correction	-0.017044351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61530	5.86269	0.24740
y	0.51880	-0.47456	0.04424
z	7.78227	-7.87810	-0.09584
μ [Debye]			0.68368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8639949	Eh
Final Single Point Energy	-2002.88103925
Nuclear Repulsion	1565.03987483	Eh
Dispersion correction	-0.017044351	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License