Disulfoton_CONF1028_water

Title:	Disulfoton_CONF1028_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384545
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_CONF1028_water
S	-0.152187	-0.705530	-1.741658
S	-1.746855	-1.689598	1.203378
S	-0.576213	2.264122	-0.049278
P	0.585426	0.789014	-0.490332
O	1.190407	0.145848	0.843866
O	1.864410	1.135935	-1.398729
C	-1.944657	-0.694514	-1.412612
C	-2.405271	-1.791907	-0.475044
C	1.956615	-1.075065	0.832515
C	2.838004	2.095268	-0.925057
C	-2.712234	-0.308193	1.883643
C	2.875776	-1.067473	2.026652
C	4.219234	1.504835	-1.043625
C	-4.143067	-0.671752	2.223824
H	-2.410474	-0.832024	-2.389871
H	-2.229424	0.299301	-1.062421
H	-2.110818	-2.769113	-0.859323
H	-3.497097	-1.785806	-0.445692
H	1.257819	-1.911271	0.876041
H	2.535230	-1.163603	-0.089650
H	2.734413	2.988100	-1.541713
H	2.634085	2.386080	0.107591
H	-2.171549	0.001438	2.779564
H	-2.665768	0.534201	1.192640
H	3.595082	-0.249718	1.974435
H	2.319395	-0.983510	2.960523
H	3.433271	-2.003357	2.054331
H	4.440569	1.205905	-2.068291
H	4.954351	2.254347	-0.749017
H	4.342929	0.639471	-0.391525
H	-4.665966	0.197772	2.624960
H	-4.696970	-1.006454	1.346607
H	-4.183163	-1.462429	2.971628

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	P4	2.084119
S1	C7	1.822455
S2	C8	1.805846
S2	C11	1.817415
S3	P4	1.928698
P4	O6	1.606655
P4	O5	1.599922
O5	C9	1.441469
O6	C10	1.446572
C7	H16	1.091510
C7	H15	1.091297
C7	C8	1.515081
C8	H18	1.092238
C8	H17	1.090552
C9	H20	1.092256
C9	H19	1.090619
C9	C12	1.506943
C10	C13	1.506806
C10	H22	1.092024
C10	H21	1.090021
C11	C14	1.514986
C11	H23	1.091277
C11	H24	1.090537
C12	H25	1.090344
C12	H27	1.089700
C12	H26	1.090286
C13	H30	1.090591
C13	H29	1.090394
C13	H28	1.090087
C14	H31	1.091057
C14	H33	1.089031
C14	H32	1.090112

Solvation input


CPCM Dielectric	-0.02279303Eh
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	-2002.87172055	Eh
Nuclear Repulsion	1575.27771589	Eh
Electronic Energy	-3578.14943644	Eh
One Electron Energy	-5894.49689392	Eh
Two Electron Energy	2316.34745748	Eh
Potential Energy	-4000.73509793	Eh
Kinetic Energy	1997.86337738	Eh
Virial Ratio	2.00250685
Dispersion correction	-0.016537375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.01592	-2.48642	0.52950
y	-4.91166	3.88297	-1.02868
z	8.92836	-9.10288	-0.17453
μ [Debye]			2.97403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87172055	Eh
Final Single Point Energy	-2002.88825792
CPCM Dielectric	-0.02279303	Eh
Nuclear Repulsion	1575.27771589	Eh
Dispersion correction	-0.016537375	Eh

Report data

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