Disulfoton_CONF313_water

Title:	Disulfoton_CONF313_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384492
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_CONF313_water
S	-0.343713	1.694564	1.142164
S	-3.722212	-0.791645	-0.276743
S	2.863131	0.899003	1.267985
P	1.178819	0.472946	0.438561
O	0.592752	-0.995537	0.680812
O	1.139838	0.540760	-1.164493
C	-1.785636	1.115206	0.164315
C	-2.561213	0.011344	0.861622
C	1.427914	-2.173923	0.681258
C	1.892280	1.497599	-1.933535
C	-2.570099	-1.878128	-1.173290
C	1.842234	-2.602725	-0.703971
C	1.364804	2.906674	-1.813031
C	-2.193559	-3.129418	-0.405113
H	-1.435260	0.817964	-0.822694
H	-2.411198	1.996392	0.023914
H	-3.150233	0.420906	1.682485
H	-1.902924	-0.742480	1.290112
H	2.298400	-1.995035	1.315960
H	0.818435	-2.939844	1.157265
H	2.942505	1.446213	-1.640359
H	1.814154	1.144088	-2.960212
H	-3.074356	-2.137777	-2.105043
H	-1.683168	-1.305146	-1.451724
H	2.338292	-3.571181	-0.633723
H	0.981105	-2.716072	-1.363250
H	2.545829	-1.906959	-1.160488
H	1.893269	3.537540	-2.528228
H	0.300509	2.960974	-2.042701
H	1.529136	3.324204	-0.820167
H	-1.731370	-2.897123	0.554525
H	-3.067977	-3.750472	-0.213053
H	-1.479002	-3.723419	-0.978445

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	1.836025
S1	P4	2.074973
S2	C11	1.819782
S2	C8	1.813446
S3	P4	1.925195
P4	O5	1.599563
P4	O6	1.604961
O5	C9	1.444330
O6	C10	1.439839
C7	C8	1.518640
C7	H15	1.088716
C7	H16	1.089738
C8	H18	1.088668
C8	H17	1.090184
C9	H19	1.092059
C9	H20	1.088431
C9	C12	1.508109
C10	C13	1.509385
C10	H22	1.088641
C10	H21	1.091588
C11	C14	1.515785
C11	H24	1.092008
C11	H23	1.090805
C12	H25	1.090374
C12	H26	1.090431
C12	H27	1.089745
C13	H30	1.089548
C13	H28	1.090309
C13	H29	1.090147
C14	H32	1.089588
C14	H31	1.090176
C14	H33	1.091851

Solvation input


CPCM Dielectric	-0.02027903Eh
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	-2002.87308397	Eh
Nuclear Repulsion	1569.89630964	Eh
Electronic Energy	-3572.76939361	Eh
One Electron Energy	-5882.59485345	Eh
Two Electron Energy	2309.82545984	Eh
Potential Energy	-4000.72312934	Eh
Kinetic Energy	1997.85004537	Eh
Virial Ratio	2.00251422
Dispersion correction	-0.017943006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.83095	2.62084	-0.21011
y	-11.89270	11.01145	-0.88125
z	-12.95818	11.27585	-1.68232
μ [Debye]			4.85674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87308397	Eh
Final Single Point Energy	-2002.89102697
CPCM Dielectric	-0.02027903	Eh
Nuclear Repulsion	1569.89630964	Eh
Dispersion correction	-0.017943006	Eh

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