Disulfoton_CONF1237_octanol

Title:	Disulfoton_CONF1237_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384684
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_CONF1237_octanol
S	-0.035811	-1.261416	-0.802240
S	-3.816143	0.248554	0.980285
S	1.100973	0.943446	1.582363
P	1.357722	0.130778	-0.149764
O	2.705507	-0.709347	-0.358223
O	1.416098	1.146856	-1.382418
C	-1.608697	-0.344185	-0.568676
C	-2.235492	-0.613704	0.784092
C	3.262026	-1.584668	0.641848
C	1.953225	2.480664	-1.264056
C	-4.908342	-0.787845	-0.037521
C	4.765169	-1.517200	0.560581
C	3.451411	2.496586	-1.088035
C	-6.336348	-0.290160	0.082584
H	-2.246371	-0.691394	-1.381895
H	-1.435051	0.719777	-0.728179
H	-1.585010	-0.251144	1.580794
H	-2.384359	-1.683256	0.944155
H	2.915234	-1.287986	1.634199
H	2.902786	-2.597003	0.447503
H	1.666897	2.971711	-2.193084
H	1.454518	2.998641	-0.442586
H	-4.587231	-0.759532	-1.079549
H	-4.833949	-1.821238	0.306379
H	5.133061	-0.516068	0.786494
H	5.193984	-2.203749	1.291399
H	5.130497	-1.809683	-0.424171
H	3.956207	1.940976	-1.878585
H	3.799064	3.529485	-1.132115
H	3.756733	2.090263	-0.123584
H	-6.998970	-0.914335	-0.517817
H	-6.688812	-0.327565	1.113633
H	-6.437603	0.735581	-0.273480

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	2.075057
S1	C7	1.835711
S2	C11	1.817402
S2	C8	1.811198
S3	P4	1.930444
P4	O6	1.598517
P4	O5	1.601808
O5	C9	1.440848
O6	C10	1.442761
C7	H16	1.089775
C7	H15	1.090187
C7	C8	1.515089
C8	H18	1.091661
C8	H17	1.090555
C9	H19	1.092266
C9	C12	1.506849
C9	H20	1.091625
C10	H21	1.089130
C10	C13	1.508575
C10	H22	1.091706
C11	H24	1.091651
C11	H23	1.090750
C11	C14	1.517009
C12	H27	1.090297
C12	H25	1.090251
C12	H26	1.090563
C13	H29	1.090727
C13	H30	1.090177
C13	H28	1.090179
C14	H33	1.090495
C14	H32	1.090272
C14	H31	1.090479

Solvation input


CPCM Dielectric	-0.01746464Eh
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	-2002.88478870	Eh
Nuclear Repulsion	1488.30176706	Eh
Electronic Energy	-3491.18655576	Eh
One Electron Energy	-5720.11331208	Eh
Two Electron Energy	2228.92675633	Eh
Potential Energy	-4000.72619231	Eh
Kinetic Energy	1997.84140361	Eh
Virial Ratio	2.00252442
Dispersion correction	-0.013803606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.19500	2.46852	0.27351
y	-0.42433	-0.24675	-0.67109
z	-2.57319	1.56129	-1.01190
μ [Debye]			3.16361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8847887	Eh
Final Single Point Energy	-2002.8985923
CPCM Dielectric	-0.01746464	Eh
Nuclear Repulsion	1488.30176706	Eh
Dispersion correction	-0.013803606	Eh

Report data

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