Disulfoton_CONF347_gas

Title:	Disulfoton_CONF347_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384775
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_CONF347_gas
S	-0.108333	-1.017200	-1.477954
S	-2.096866	-1.802156	1.235328
S	-0.097219	1.887902	0.369145
P	0.931745	0.521034	-0.520972
O	1.991399	-0.267306	0.385515
O	1.886154	1.014718	-1.702310
C	-1.857489	-0.558307	-1.280725
C	-2.629007	-1.593903	-0.478269
C	1.590092	-0.900893	1.605410
C	2.516523	2.300739	-1.683483
C	-2.756848	-0.297759	2.007997
C	2.833277	-1.377210	2.316456
C	3.614887	2.406003	-0.650001
C	-4.264690	-0.301389	2.174513
H	-2.278889	-0.480594	-2.284204
H	-1.911481	0.431886	-0.825825
H	-2.533642	-2.579742	-0.936156
H	-3.692790	-1.345431	-0.509306
H	1.034866	-0.187800	2.221158
H	0.917109	-1.730198	1.377427
H	2.916888	2.424640	-2.689116
H	1.760040	3.072797	-1.523052
H	-2.266091	-0.253468	2.981691
H	-2.406281	0.576339	1.457790
H	3.492107	-0.546171	2.566974
H	2.552878	-1.875826	3.244135
H	3.391984	-2.088690	1.709353
H	3.217441	2.378445	0.363925
H	4.342593	1.603022	-0.759594
H	4.135990	3.355697	-0.774975
H	-4.592491	-1.149656	2.773445
H	-4.595917	0.613551	2.668266
H	-4.779854	-0.353300	1.215063

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	1.819074
S1	P4	2.088957
S2	C8	1.806366
S2	C11	1.815435
S3	P4	1.928575
P4	O6	1.596928
P4	O5	1.601894
O5	C9	1.432000
O6	C10	1.432330
C7	H15	1.091140
C7	C8	1.520406
C7	H16	1.091023
C8	H18	1.092857
C8	H17	1.091162
C9	H20	1.092076
C9	H19	1.093583
C9	C12	1.509296
C10	H21	1.089468
C10	H22	1.092739
C10	C13	1.511810
C11	C14	1.517013
C11	H23	1.091276
C11	H24	1.090721
C12	H25	1.089698
C12	H26	1.089876
C12	H27	1.089464
C13	H30	1.090452
C13	H29	1.089195
C13	H28	1.089389
C14	H33	1.090244
C14	H32	1.091155
C14	H31	1.088912

Total SCF energy

	Value	Units
Total Energy	-2002.86406188	Eh
Nuclear Repulsion	1565.18536929	Eh
Electronic Energy	-3568.04943117	Eh
One Electron Energy	-5873.71909821	Eh
Two Electron Energy	2305.66966704	Eh
Potential Energy	-4000.77647244	Eh
Kinetic Energy	1997.91241056	Eh
Virial Ratio	2.00247841
Dispersion correction	-0.015801735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.18999	2.05995	-0.13004
y	1.55399	-1.44458	0.10941
z	10.27441	-10.25340	0.02101
μ [Debye]			0.43525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86406188	Eh
Final Single Point Energy	-2002.87986362
Nuclear Repulsion	1565.18536929	Eh
Dispersion correction	-0.015801735	Eh

Report data

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