Disulfoton_CONF392_water

Title:	Disulfoton_CONF392_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384475
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_CONF392_water
S	0.481822	-0.687604	-1.302762
S	-3.714083	-1.449924	-0.048216
S	-0.125903	1.846204	0.929730
P	1.173130	0.692810	0.097499
O	1.998541	-0.113410	1.196329
O	2.341467	1.403164	-0.739445
C	-0.971469	-1.389621	-0.423812
C	-2.255960	-0.689401	-0.821140
C	2.970941	-1.134473	0.871219
C	2.045396	2.260574	-1.862284
C	-3.988367	-0.381717	1.395206
C	2.459694	-2.488282	1.289175
C	3.241332	3.136728	-2.121263
C	-2.974691	-0.530519	2.511074
H	-0.794696	-1.356291	0.650013
H	-0.993450	-2.439041	-0.715419
H	-2.397236	-0.756579	-1.900164
H	-2.225422	0.369010	-0.560076
H	3.213321	-1.121339	-0.192766
H	3.876000	-0.869217	1.416308
H	1.821986	1.639916	-2.732152
H	1.162190	2.863886	-1.640011
H	-4.045064	0.652756	1.052066
H	-4.985370	-0.649579	1.749664
H	2.207172	-2.511399	2.349184
H	1.581296	-2.783795	0.714625
H	3.237584	-3.232361	1.115083
H	3.030861	3.777580	-2.977271
H	3.460013	3.777894	-1.267777
H	4.128287	2.548314	-2.355666
H	-1.976722	-0.226842	2.194236
H	-3.255111	0.106970	3.352621
H	-2.925497	-1.558823	2.869319

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	1.837780
S1	P4	2.084270
S2	C8	1.817121
S2	C11	1.816526
S3	P4	1.926243
P4	O6	1.603150
P4	O5	1.593337
O5	C9	1.447007
O6	C10	1.443460
C7	H15	1.088788
C7	H16	1.089404
C7	C8	1.515947
C8	H17	1.090305
C8	H18	1.090560
C9	H19	1.091322
C9	C12	1.506273
C9	H20	1.089318
C10	H22	1.092448
C10	C13	1.504985
C10	H21	1.091695
C11	H24	1.091515
C11	C14	1.514874
C11	H23	1.091373
C12	H25	1.089918
C12	H26	1.090421
C12	H27	1.090447
C13	H29	1.089658
C13	H28	1.089834
C13	H30	1.089892
C14	H31	1.090206
C14	H32	1.092350
C14	H33	1.090031

Solvation input


CPCM Dielectric	-0.02060836Eh
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	-2002.87243229	Eh
Nuclear Repulsion	1530.90267997	Eh
Electronic Energy	-3533.77511226	Eh
One Electron Energy	-5805.02932356	Eh
Two Electron Energy	2271.25421130	Eh
Potential Energy	-4000.72276274	Eh
Kinetic Energy	1997.85033045	Eh
Virial Ratio	2.00251375
Dispersion correction	-0.015579792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.45031	-1.25208	1.19822
y	-3.25702	2.52116	-0.73586
z	2.24330	-3.16892	-0.92562
μ [Debye]			4.27898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87243229	Eh
Final Single Point Energy	-2002.88801208
CPCM Dielectric	-0.02060836	Eh
Nuclear Repulsion	1530.90267997	Eh
Dispersion correction	-0.015579792	Eh

Report data

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