Disulfoton_CONF1028_octanol

Title:	Disulfoton_CONF1028_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384704
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_octanol
S	-0.131235	-0.734644	-1.727171
S	-1.782961	-1.721569	1.182921
S	-0.567937	2.254334	-0.063561
P	0.593702	0.773494	-0.480567
O	1.180198	0.130078	0.862328
O	1.885830	1.110539	-1.373385
C	-1.928513	-0.699945	-1.428376
C	-2.422582	-1.794889	-0.504428
C	1.942890	-1.092265	0.859920
C	2.837759	2.094547	-0.912149
C	-2.712528	-0.315666	1.862551
C	2.858177	-1.087857	2.057100
C	4.233139	1.554062	-1.087508
C	-4.135582	-0.656635	2.255211
H	-2.381446	-0.828297	-2.413175
H	-2.206514	0.295557	-1.080165
H	-2.142168	-2.775439	-0.892278
H	-3.515161	-1.769161	-0.489135
H	1.242048	-1.926890	0.903002
H	2.525389	-1.187031	-0.059638
H	2.685540	2.997542	-1.504818
H	2.659984	2.355797	0.133679
H	-2.141380	0.011782	2.733071
H	-2.679974	0.510477	1.151582
H	3.583948	-0.275377	2.007761
H	2.300303	-0.999015	2.989713
H	3.410100	-2.028009	2.087881
H	4.434694	1.286682	-2.125035
H	4.952662	2.319610	-0.795230
H	4.406258	0.678240	-0.461173
H	-4.639091	0.229414	2.648323
H	-4.718836	-1.012138	1.404800
H	-4.161412	-1.426986	3.026343

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	2.086633
S1	C7	1.822276
S2	C8	1.806000
S2	C11	1.817293
S3	P4	1.927741
P4	O6	1.606337
P4	O5	1.600415
O5	C9	1.440773
O6	C10	1.444707
C7	H16	1.090669
C7	H15	1.091536
C7	C8	1.515482
C8	H18	1.092989
C8	H17	1.091118
C9	H20	1.092645
C9	H19	1.090704
C9	C12	1.506987
C10	C13	1.506639
C10	H22	1.092525
C10	H21	1.090792
C11	C14	1.515099
C11	H23	1.091438
C11	H24	1.090435
C12	H25	1.090551
C12	H27	1.090620
C12	H26	1.090359
C13	H30	1.090564
C13	H29	1.090506
C13	H28	1.090220
C14	H31	1.092310
C14	H33	1.090299
C14	H32	1.090764

Solvation input


CPCM Dielectric	-0.01918542Eh
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	-2002.88258568	Eh
Nuclear Repulsion	1573.19851483	Eh
Electronic Energy	-3576.08110051	Eh
One Electron Energy	-5890.23748141	Eh
Two Electron Energy	2314.15638090	Eh
Potential Energy	-4000.73376355	Eh
Kinetic Energy	1997.85117787	Eh
Virial Ratio	2.00251841
Dispersion correction	-0.016446585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.00341	-2.46851	0.53490
y	-4.59116	3.66635	-0.92481
z	8.88281	-9.03820	-0.15539
μ [Debye]			2.74413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88258568	Eh
Final Single Point Energy	-2002.89903227
CPCM Dielectric	-0.01918542	Eh
Nuclear Repulsion	1573.19851483	Eh
Dispersion correction	-0.016446585	Eh

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