Disulfoton_CONF327_water

Title:	Disulfoton_CONF327_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384487
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_CONF327_water
S	-0.412996	1.879124	0.675156
S	-3.756165	-0.847118	-0.323766
S	2.764522	1.206812	1.264410
P	1.166413	0.563320	0.403273
O	0.557867	-0.826736	0.908594
O	1.279275	0.279985	-1.174186
C	-1.766348	1.058671	-0.258067
C	-2.649658	0.215611	0.643207
C	1.382962	-1.975952	1.206822
C	2.109936	1.072053	-2.046186
C	-2.591126	-2.156780	-0.810563
C	1.907509	-2.667008	-0.027370
C	1.597441	2.477483	-2.246153
C	-2.251335	-3.120404	0.309315
H	-1.326154	0.481969	-1.069662
H	-2.336992	1.864779	-0.717982
H	-3.283043	0.855345	1.258229
H	-2.064350	-0.399648	1.325339
H	2.199373	-1.668737	1.863611
H	0.729909	-2.638763	1.771298
H	3.129853	1.080769	-1.657355
H	2.114286	0.526337	-2.987758
H	-3.073811	-2.683309	-1.635058
H	-1.688952	-1.699909	-1.221820
H	2.660219	-2.075512	-0.547399
H	2.377745	-3.603525	0.273914
H	1.103655	-2.907595	-0.723982
H	2.194297	2.955798	-3.023385
H	0.556889	2.486244	-2.570725
H	1.687143	3.081549	-1.343961
H	-1.510615	-3.846354	-0.031834
H	-1.831740	-2.610257	1.176496
H	-3.132926	-3.669479	0.639093

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	1.837283
S1	P4	2.073594
S2	C11	1.819204
S2	C8	1.813501
S3	P4	1.926030
P4	O5	1.599354
P4	O6	1.606672
O5	C9	1.445828
O6	C10	1.441441
C7	C8	1.517657
C7	H15	1.088597
C7	H16	1.089480
C8	H18	1.089235
C8	H17	1.090270
C9	H19	1.091916
C9	H20	1.088315
C9	C12	1.508621
C10	H22	1.088293
C10	H21	1.091557
C10	C13	1.509262
C11	H24	1.091687
C11	H23	1.090876
C11	C14	1.515967
C12	H26	1.090394
C12	H25	1.089436
C12	H27	1.090565
C13	H28	1.090464
C13	H30	1.089446
C13	H29	1.090033
C14	H31	1.091811
C14	H32	1.090098
C14	H33	1.089697

Solvation input


CPCM Dielectric	-0.02058545Eh
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	-2002.87326723	Eh
Nuclear Repulsion	1566.14915835	Eh
Electronic Energy	-3569.02242558	Eh
One Electron Energy	-5875.12944547	Eh
Two Electron Energy	2306.10701989	Eh
Potential Energy	-4000.71731060	Eh
Kinetic Energy	1997.84404337	Eh
Virial Ratio	2.00251733
Dispersion correction	-0.017746952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.87461	1.81354	-0.06107
y	-14.43968	13.14635	-1.29334
z	-9.79954	8.33489	-1.46465
μ [Debye]			4.96898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87326723	Eh
Final Single Point Energy	-2002.89101418
CPCM Dielectric	-0.02058545	Eh
Nuclear Repulsion	1566.14915835	Eh
Dispersion correction	-0.017746952	Eh

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