Disulfoton_CONF1166_water

Title:	Disulfoton_CONF1166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384535
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_CONF1166_water
S	-0.316451	0.746488	1.935642
S	-3.801500	-0.905722	-0.251333
S	2.908503	0.440033	1.329814
P	1.158629	0.395851	0.526747
O	0.697129	-0.961950	-0.174137
O	0.908337	1.427712	-0.678080
C	-1.851656	0.639531	0.930556
C	-2.446547	-0.755913	0.944545
C	1.503366	-1.566897	-1.214894
C	1.249399	2.822568	-0.532747
C	-2.852407	-1.099731	-1.791201
C	2.086061	-2.863212	-0.718408
C	2.443402	3.159452	-1.388087
C	-2.243750	-2.476792	-1.970215
H	-1.630412	0.988659	-0.077086
H	-2.538998	1.359657	1.373599
H	-2.866573	-0.978928	1.925716
H	-1.697810	-1.519313	0.738507
H	0.835750	-1.725389	-2.061209
H	2.292304	-0.885604	-1.540328
H	0.368188	3.384662	-0.840539
H	1.442869	3.065443	0.514782
H	-3.559947	-0.888224	-2.594357
H	-2.087636	-0.322035	-1.840304
H	2.761622	-2.697995	0.120752
H	1.306686	-3.560203	-0.409628
H	2.654475	-3.332009	-1.522196
H	2.255495	2.942661	-2.439592
H	2.659735	4.224354	-1.299983
H	3.327626	2.608238	-1.068793
H	-3.013728	-3.247036	-2.004953
H	-1.683720	-2.519883	-2.906125
H	-1.553319	-2.728277	-1.164665

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	1.838067
S1	P4	2.069732
S2	C11	1.819233
S2	C8	1.813412
S3	P4	1.925858
P4	O5	1.596197
P4	O6	1.605924
O5	C9	1.448846
O6	C10	1.443284
C7	C8	1.517022
C7	H16	1.089636
C7	H15	1.089120
C8	H17	1.090346
C8	H18	1.088962
C9	C12	1.505478
C9	H20	1.092012
C9	H19	1.089532
C10	H22	1.092582
C10	C13	1.506898
C10	H21	1.089596
C11	H23	1.091058
C11	C14	1.516182
C11	H24	1.091832
C12	H26	1.090214
C12	H25	1.089894
C12	H27	1.090385
C13	H30	1.089788
C13	H29	1.090219
C13	H28	1.089940
C14	H33	1.090344
C14	H32	1.091521
C14	H31	1.089655

Solvation input


CPCM Dielectric	-0.02126066Eh
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	-2002.87460615	Eh
Nuclear Repulsion	1548.78556092	Eh
Electronic Energy	-3551.66016707	Eh
One Electron Energy	-5840.32899330	Eh
Two Electron Energy	2288.66882623	Eh
Potential Energy	-4000.72023977	Eh
Kinetic Energy	1997.84563363	Eh
Virial Ratio	2.00251720
Dispersion correction	-0.016817284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45572	0.88032	-0.57540
y	-5.64865	5.97345	0.32480
z	-17.41753	15.46504	-1.95249
μ [Debye]			5.23931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87460615	Eh
Final Single Point Energy	-2002.89142343
CPCM Dielectric	-0.02126066	Eh
Nuclear Repulsion	1548.78556092	Eh
Dispersion correction	-0.016817284	Eh

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