Disulfoton_CONF247_water

Title:	Disulfoton_CONF247_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384505
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_CONF247_water
S	0.188271	-1.069059	-1.734806
S	-3.585567	-1.605842	0.535328
S	-0.036244	1.449616	0.557134
P	1.114683	0.421569	-0.600536
O	2.359594	-0.326297	0.081349
O	1.884023	1.235719	-1.742158
C	-1.564166	-0.950366	-1.219740
C	-1.842868	-1.727823	0.049886
C	2.192028	-1.348455	1.084305
C	2.262706	2.620649	-1.574985
C	-3.605730	0.016543	1.356805
C	2.221051	-0.778840	2.480828
C	3.391571	2.803522	-0.591954
C	-2.986663	0.001900	2.740026
H	-2.122648	-1.363090	-2.059843
H	-1.827603	0.102048	-1.128206
H	-1.211347	-1.384526	0.870113
H	-1.633276	-2.787253	-0.099719
H	1.267733	-1.905378	0.906024
H	3.021130	-2.037082	0.928436
H	2.556321	2.944034	-2.571531
H	1.385603	3.198573	-1.278947
H	-3.118128	0.751083	0.714498
H	-4.658187	0.298763	1.410928
H	2.224077	-1.601626	3.195950
H	3.119793	-0.186000	2.651756
H	1.349436	-0.158821	2.684881
H	4.261813	2.206354	-0.862817
H	3.691478	3.851687	-0.594538
H	3.094425	2.550949	0.426162
H	-1.941156	-0.305967	2.713815
H	-3.019418	1.001590	3.177196
H	-3.522861	-0.674524	3.405178

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	2.089684
S1	C7	1.830414
S2	C8	1.813156
S2	C11	1.818616
S3	P4	1.929174
P4	O6	1.599383
P4	O5	1.604392
O5	C9	1.441807
O6	C10	1.445468
C7	C8	1.514617
C7	H15	1.089962
C7	H16	1.088739
C8	H17	1.090616
C8	H18	1.090276
C9	C12	1.508503
C9	H19	1.093741
C9	H20	1.088996
C10	H21	1.088068
C10	H22	1.091304
C10	C13	1.508021
C11	H24	1.090983
C11	C14	1.515506
C11	H23	1.090808
C12	H25	1.090131
C12	H27	1.088932
C12	H26	1.090143
C13	H28	1.089632
C13	H29	1.090230
C13	H30	1.090252
C14	H31	1.090208
C14	H32	1.091591
C14	H33	1.089718

Solvation input


CPCM Dielectric	-0.01802917Eh
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	-2002.87062927	Eh
Nuclear Repulsion	1550.75098890	Eh
Electronic Energy	-3553.62161817	Eh
One Electron Energy	-5844.77357212	Eh
Two Electron Energy	2291.15195394	Eh
Potential Energy	-4000.73107501	Eh
Kinetic Energy	1997.86044574	Eh
Virial Ratio	2.00250777
Dispersion correction	-0.016290257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.14306	-1.36339	0.77968
y	3.86318	-3.73839	0.12479
z	14.07564	-13.65339	0.42225
μ [Debye]			2.27595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87062927	Eh
Final Single Point Energy	-2002.88691953
CPCM Dielectric	-0.01802917	Eh
Nuclear Repulsion	1550.7509889	Eh
Dispersion correction	-0.016290257	Eh

Report data

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