Disulfoton_CONF1041_water

Title:	Disulfoton_CONF1041_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384543
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_CONF1041_water
S	-0.300180	-0.063843	2.056662
S	-3.815822	-0.984827	-0.507231
S	2.967442	-0.033888	1.661224
P	1.285545	0.007704	0.725132
O	1.001464	-1.182834	-0.301399
O	1.022278	1.273575	-0.224701
C	-1.778909	0.138510	0.988982
C	-2.300120	-1.183865	0.466785
C	2.025312	-1.724129	-1.166277
C	1.194882	2.623710	0.246325
C	-3.237106	-0.002658	-1.924973
C	2.421041	-0.786621	-2.280789
C	1.469829	3.506185	-0.944049
C	-2.082287	-0.614372	-2.692718
H	-1.540595	0.837183	0.187916
H	-2.519457	0.619541	1.628045
H	-2.574744	-1.838153	1.295280
H	-1.547500	-1.708737	-0.118955
H	2.890046	-2.003985	-0.561626
H	1.586312	-2.635888	-1.566451
H	0.284561	2.930991	0.764949
H	2.022611	2.665053	0.957798
H	-4.116643	0.081443	-2.565679
H	-2.994054	1.009534	-1.599210
H	2.954849	0.090897	-1.916963
H	3.090163	-1.318085	-2.958034
H	1.555956	-0.458609	-2.857407
H	1.576719	4.537468	-0.608245
H	2.394140	3.218590	-1.445430
H	0.654437	3.473178	-1.666679
H	-2.304750	-1.634646	-3.004719
H	-1.882990	-0.023946	-3.588673
H	-1.162740	-0.629205	-2.107070

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	1.835082
S1	P4	2.071863
S2	C8	1.812643
S2	C11	1.819220
S3	P4	1.925299
P4	O6	1.604345
P4	O5	1.597451
O5	C9	1.445434
O6	C10	1.440320
C7	H15	1.089332
C7	H16	1.090048
C7	C8	1.514274
C8	H18	1.088586
C8	H17	1.090832
C9	H19	1.091644
C9	C12	1.509192
C9	H20	1.088193
C10	H22	1.092263
C10	C13	1.507099
C10	H21	1.091823
C11	H24	1.090747
C11	H23	1.091404
C11	C14	1.515663
C12	H26	1.090339
C12	H27	1.090162
C12	H25	1.089660
C13	H30	1.090022
C13	H28	1.089832
C13	H29	1.090158
C14	H32	1.091356
C14	H33	1.090307
C14	H31	1.089859

Solvation input


CPCM Dielectric	-0.02141013Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.87506634	Eh
Nuclear Repulsion	1549.38009343	Eh
Electronic Energy	-3552.25515977	Eh
One Electron Energy	-5841.47419802	Eh
Two Electron Energy	2289.21903825	Eh
Potential Energy	-4000.71939423	Eh
Kinetic Energy	1997.84432789	Eh
Virial Ratio	2.00251808
Dispersion correction	-0.016715263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00269	2.44769	-0.55500
y	6.93048	-5.87432	1.05616
z	-21.58588	19.65687	-1.92901
μ [Debye]			5.76523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87506634	Eh
Final Single Point Energy	-2002.8917816
CPCM Dielectric	-0.02141013	Eh
Nuclear Repulsion	1549.38009343	Eh
Dispersion correction	-0.016715263	Eh

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