Disulfoton_CONF400_octanol

Title:	Disulfoton_CONF400_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384636
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_CONF400_octanol
S	-0.464313	0.277651	-1.574470
S	-3.482823	-0.599499	1.567223
S	1.041502	1.380583	1.269718
P	1.189240	0.283974	-0.310420
O	1.461923	-1.271273	-0.067818
O	2.358236	0.639142	-1.345967
C	-1.837295	0.455232	-0.380669
C	-2.023787	-0.762797	0.501709
C	2.287105	-1.751880	1.012246
C	2.609994	2.001359	-1.746173
C	-4.819442	-1.005782	0.402682
C	3.754185	-1.461577	0.807716
C	3.821100	2.549442	-1.034268
C	-4.902592	-2.478057	0.053425
H	-2.709638	0.627339	-1.012791
H	-1.668870	1.355349	0.209636
H	-1.177418	-0.879061	1.179866
H	-2.091351	-1.676791	-0.089623
H	1.930868	-1.329594	1.954373
H	2.104595	-2.825262	1.037239
H	2.765769	1.971077	-2.824515
H	1.732930	2.626787	-1.560851
H	-5.734773	-0.678584	0.898940
H	-4.718152	-0.391253	-0.493596
H	3.978325	-0.396282	0.869525
H	4.323034	-1.959563	1.593776
H	4.109729	-1.839108	-0.150966
H	3.655787	2.613147	0.040595
H	4.703469	1.936106	-1.216410
H	4.030643	3.554223	-1.402040
H	-3.997332	-2.831843	-0.441181
H	-5.060906	-3.087071	0.943349
H	-5.735890	-2.656783	-0.629187

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	2.081370
S1	C7	1.828052
S2	C11	1.818728
S2	C8	1.814049
S3	P4	1.929045
P4	O6	1.601578
P4	O5	1.597500
O5	C9	1.441682
O6	C10	1.441937
C7	H16	1.089513
C7	H15	1.090954
C7	C8	1.515574
C8	H17	1.090759
C8	H18	1.090699
C9	H20	1.089075
C9	H19	1.092169
C9	C12	1.509448
C10	H21	1.089956
C10	H22	1.093044
C10	C13	1.507973
C11	H23	1.091403
C11	C14	1.515417
C11	H24	1.091430
C12	H25	1.090373
C12	H27	1.089960
C12	H26	1.090628
C13	H30	1.090298
C13	H29	1.089923
C13	H28	1.089365
C14	H31	1.090548
C14	H33	1.091919
C14	H32	1.089920

Solvation input


CPCM Dielectric	-0.01721484Eh
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	-2002.88533646	Eh
Nuclear Repulsion	1516.62537135	Eh
Electronic Energy	-3519.51070782	Eh
One Electron Energy	-5776.69738076	Eh
Two Electron Energy	2257.18667294	Eh
Potential Energy	-4000.74137317	Eh
Kinetic Energy	1997.85603671	Eh
Virial Ratio	2.00251735
Dispersion correction	-0.014939624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01045	0.14361	0.13316
y	-5.62816	5.17113	-0.45703
z	-0.96217	-0.11246	-1.07462
μ [Debye]			2.98748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88533646	Eh
Final Single Point Energy	-2002.90027609
CPCM Dielectric	-0.01721484	Eh
Nuclear Repulsion	1516.62537135	Eh
Dispersion correction	-0.014939624	Eh

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