Disulfoton_CONF832_gas

Title:	Disulfoton_CONF832_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384725
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_CONF832_gas
S	-0.216358	-0.237208	-1.361054
S	-3.600736	-0.531201	1.493037
S	1.063915	0.449685	1.731200
P	1.421624	-0.064109	-0.089160
O	2.173243	-1.460065	-0.281935
O	2.362293	0.911812	-0.947863
C	-1.474072	-0.924749	-0.217495
C	-2.322981	0.162310	0.411276
C	3.065037	-1.987810	0.709001
C	2.155651	2.328000	-0.938215
C	-4.847082	-1.050231	0.277856
C	4.372181	-1.231702	0.781616
C	3.328786	2.978703	-1.630019
C	-5.635533	0.101827	-0.317507
H	-0.982627	-1.522526	0.548878
H	-2.069935	-1.602863	-0.828610
H	-2.775368	0.801719	-0.348343
H	-1.700190	0.797397	1.041365
H	2.567381	-1.992816	1.681663
H	3.229285	-3.021909	0.407712
H	1.219535	2.561817	-1.453544
H	2.063789	2.678344	0.093149
H	-4.375924	-1.652792	-0.501332
H	-5.509444	-1.723776	0.823959
H	4.855928	-1.176728	-0.192876
H	4.227983	-0.219361	1.158355
H	5.047511	-1.744654	1.467070
H	3.425239	2.636642	-2.659772
H	3.190089	4.059586	-1.645737
H	4.261340	2.767156	-1.107910
H	-6.150550	0.663581	0.460201
H	-4.992002	0.796319	-0.857707
H	-6.382019	-0.266500	-1.023465

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	1.833653
S1	P4	2.081024
S2	C11	1.816435
S2	C8	1.812132
S3	P4	1.925007
P4	O6	1.604572
P4	O5	1.597118
O5	C9	1.433794
O6	C10	1.431217
C7	H16	1.090116
C7	H15	1.089120
C7	C8	1.515816
C8	H18	1.090053
C8	H17	1.091109
C9	C12	1.511819
C9	H20	1.089547
C9	H19	1.092592
C10	H21	1.093868
C10	H22	1.093111
C10	C13	1.509388
C11	H24	1.091153
C11	H23	1.091881
C11	C14	1.517679
C12	H26	1.089752
C12	H27	1.090430
C12	H25	1.089343
C13	H30	1.089498
C13	H28	1.089358
C13	H29	1.089859
C14	H32	1.090077
C14	H31	1.088871
C14	H33	1.091459

Total SCF energy

	Value	Units
Total Energy	-2002.86553310	Eh
Nuclear Repulsion	1499.27194234	Eh
Electronic Energy	-3502.13747544	Eh
One Electron Energy	-5741.57898806	Eh
Two Electron Energy	2239.44151262	Eh
Potential Energy	-4000.75963466	Eh
Kinetic Energy	1997.89410156	Eh
Virial Ratio	2.00248834
Dispersion correction	-0.013894054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60735	2.77328	0.16593
y	3.55754	-3.57571	-0.01817
z	-4.17730	3.34967	-0.82762
μ [Debye]			2.14601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8655331	Eh
Final Single Point Energy	-2002.87942715
Nuclear Repulsion	1499.27194234	Eh
Dispersion correction	-0.013894054	Eh

Report data

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