Disulfoton_CONF437_octanol

Title:	Disulfoton_CONF437_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384627
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_CONF437_octanol
S	-0.640644	0.470105	-1.381557
S	-3.351186	-1.265866	-0.068508
S	1.019844	2.028538	1.179462
P	1.019667	0.614242	-0.132205
O	1.136856	-0.874873	0.445298
O	2.223936	0.631479	-1.189703
C	-1.963961	1.145567	-0.326597
C	-2.536365	0.171524	0.682457
C	2.192067	-1.237389	1.360582
C	2.904752	1.837507	-1.581708
C	-2.126794	-2.585338	0.182499
C	1.830126	-2.553589	1.997060
C	2.104103	2.671522	-2.550630
C	-2.039232	-3.073924	1.613776
H	-2.731159	1.471281	-1.029768
H	-1.582388	2.039059	0.171270
H	-3.290097	0.703780	1.266598
H	-1.777062	-0.160739	1.391970
H	3.131195	-1.313352	0.808840
H	2.305345	-0.459641	2.119361
H	3.163100	2.414701	-0.691340
H	3.833389	1.496543	-2.037733
H	-2.449400	-3.393402	-0.476872
H	-1.158850	-2.247473	-0.186081
H	2.633722	-2.857687	2.668570
H	0.915971	-2.474430	2.585590
H	1.703834	-3.340270	1.252560
H	2.717376	3.510922	-2.881624
H	1.816156	2.099816	-3.433136
H	1.204347	3.082843	-2.092347
H	-1.732421	-2.279661	2.295629
H	-2.998223	-3.460593	1.958890
H	-1.304166	-3.877599	1.694338

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	2.082856
S1	C7	1.822185
S2	C8	1.814930
S2	C11	1.817456
S3	P4	1.928913
P4	O6	1.602767
P4	O5	1.601470
O5	C9	1.443133
O6	C10	1.439334
C7	H16	1.091695
C7	H15	1.090473
C7	C8	1.514792
C8	H18	1.091031
C8	H17	1.092076
C9	H20	1.092460
C9	C12	1.506150
C9	H19	1.091857
C10	H22	1.089303
C10	H21	1.092086
C10	C13	1.508453
C11	C14	1.514905
C11	H23	1.091702
C11	H24	1.089458
C12	H25	1.090490
C12	H27	1.090457
C12	H26	1.090098
C13	H30	1.090307
C13	H28	1.090987
C13	H29	1.090219
C14	H33	1.092111
C14	H31	1.090830
C14	H32	1.090083

Solvation input


CPCM Dielectric	-0.01542486Eh
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	-2002.88351516	Eh
Nuclear Repulsion	1563.04527022	Eh
Electronic Energy	-3565.92878538	Eh
One Electron Energy	-5869.54537176	Eh
Two Electron Energy	2303.61658638	Eh
Potential Energy	-4000.73993211	Eh
Kinetic Energy	1997.85641695	Eh
Virial Ratio	2.00251625
Dispersion correction	-0.016381639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.42174	-2.29504	1.12669
y	-9.19817	8.90087	-0.29731
z	5.33330	-5.20634	0.12696
μ [Debye]			2.97938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88351516	Eh
Final Single Point Energy	-2002.8998968
CPCM Dielectric	-0.01542486	Eh
Nuclear Repulsion	1563.04527022	Eh
Dispersion correction	-0.016381639	Eh

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