Disulfoton_CONF643_octanol

Title:	Disulfoton_CONF643_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384601
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_CONF643_octanol
S	0.221389	-1.249272	-1.481504
S	-3.956436	-0.642123	-0.120995
S	0.390897	0.665779	1.357164
P	1.316113	-0.038494	-0.184648
O	2.584278	-0.964269	0.098774
O	1.972283	1.046584	-1.166348
C	-1.370755	-1.479031	-0.607619
C	-2.359810	-0.381092	-0.940798
C	3.599943	-0.575055	1.052653
C	1.201743	2.155208	-1.666667
C	-3.590649	-0.057931	1.561422
C	3.553839	-1.486241	2.251077
C	1.557158	3.424556	-0.935580
C	-3.504800	1.450024	1.679168
H	-1.175932	-1.553657	0.461044
H	-1.735192	-2.448314	-0.948605
H	-2.564783	-0.367448	-2.012349
H	-1.963734	0.599744	-0.674581
H	4.552149	-0.655835	0.529027
H	3.475524	0.467549	1.352829
H	1.441927	2.231270	-2.727026
H	0.130482	1.948006	-1.590939
H	-4.403181	-0.444991	2.179215
H	-2.675737	-0.533750	1.918709
H	3.678714	-2.530871	1.964496
H	4.365492	-1.228674	2.932585
H	2.614015	-1.382530	2.793453
H	1.289757	3.366194	0.119022
H	2.622001	3.645084	-1.014959
H	1.010268	4.259202	-1.376077
H	-3.303669	1.734575	2.714310
H	-2.699771	1.860474	1.069304
H	-4.437571	1.925315	1.375589

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	1.830679
S1	P4	2.084764
S2	C8	1.813678
S2	C11	1.818133
S3	P4	1.931116
P4	O5	1.595503
P4	O6	1.603648
O5	C9	1.446702
O6	C10	1.439826
C7	C8	1.514829
C7	H16	1.090227
C7	H15	1.088837
C8	H17	1.091064
C8	H18	1.090774
C9	H20	1.092066
C9	H19	1.089682
C9	C12	1.506189
C10	H21	1.089878
C10	C13	1.507333
C10	H22	1.093740
C11	C14	1.514979
C11	H24	1.091385
C11	H23	1.091646
C12	H25	1.090401
C12	H26	1.090676
C12	H27	1.090044
C13	H29	1.090332
C13	H28	1.089539
C13	H30	1.090761
C14	H33	1.090011
C14	H31	1.092219
C14	H32	1.090172

Solvation input


CPCM Dielectric	-0.01550113Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.88351463	Eh
Nuclear Repulsion	1535.37919476	Eh
Electronic Energy	-3538.26270939	Eh
One Electron Energy	-5813.99573160	Eh
Two Electron Energy	2275.73302220	Eh
Potential Energy	-4000.73346491	Eh
Kinetic Energy	1997.84995027	Eh
Virial Ratio	2.00251949
Dispersion correction	-0.015603173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54048	1.30545	0.76497
y	9.76952	-9.14274	0.62678
z	8.21671	-8.22424	-0.00752
μ [Debye]			2.51379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88351463	Eh
Final Single Point Energy	-2002.89911781
CPCM Dielectric	-0.01550113	Eh
Nuclear Repulsion	1535.37919476	Eh
Dispersion correction	-0.015603173	Eh

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