Disulfoton_CONF303_octanol

Title:	Disulfoton_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384652
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_CONF303_octanol
S	0.029093	-1.241312	-0.819356
S	-3.794193	0.450971	0.687851
S	1.101314	1.191569	1.379779
P	1.373336	0.249108	-0.283745
O	2.743763	-0.571246	-0.414532
O	1.378214	1.162739	-1.596771
C	-1.572255	-0.349300	-0.734761
C	-2.179957	-0.375653	0.653624
C	3.480945	-1.064360	0.719957
C	1.888718	2.511411	-1.594490
C	-4.878661	-0.869276	0.063846
C	2.852805	-2.293009	1.328908
C	3.387784	2.573183	-1.431341
C	-5.193039	-1.936296	1.093555
H	-2.206019	-0.865906	-1.456603
H	-1.437004	0.669324	-1.097478
H	-1.543254	0.159729	1.357799
H	-2.280133	-1.397388	1.022798
H	4.472866	-1.287395	0.329513
H	3.583899	-0.269942	1.461691
H	1.587403	2.918218	-2.558717
H	1.384340	3.086641	-0.815393
H	-5.793103	-0.365674	-0.254716
H	-4.436994	-1.303225	-0.835150
H	3.502160	-2.664506	2.122881
H	1.880527	-2.078732	1.773901
H	2.733800	-3.091180	0.595748
H	3.899795	1.964370	-2.176769
H	3.712898	3.605912	-1.564299
H	3.708675	2.256322	-0.438469
H	-5.849584	-2.695484	0.663137
H	-4.293488	-2.444931	1.442586
H	-5.697549	-1.511125	1.961172

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	2.077311
S1	C7	1.834982
S2	C8	1.813901
S2	C11	1.818930
S3	P4	1.931202
P4	O6	1.599620
P4	O5	1.602547
O5	C9	1.440022
O6	C10	1.442060
C7	H15	1.090685
C7	C8	1.515787
C7	H16	1.089702
C8	H17	1.089902
C8	H18	1.090994
C9	C12	1.508297
C9	H19	1.089081
C9	H20	1.091727
C10	H21	1.089044
C10	C13	1.509183
C10	H22	1.091915
C11	H24	1.091593
C11	C14	1.515805
C11	H23	1.091467
C12	H25	1.090901
C12	H26	1.090531
C12	H27	1.090304
C13	H29	1.090828
C13	H30	1.090489
C13	H28	1.090170
C14	H32	1.090745
C14	H33	1.089982
C14	H31	1.092098

Solvation input


CPCM Dielectric	-0.01736173Eh
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	-2002.88379718	Eh
Nuclear Repulsion	1510.11156843	Eh
Electronic Energy	-3512.99536561	Eh
One Electron Energy	-5763.73534201	Eh
Two Electron Energy	2250.73997640	Eh
Potential Energy	-4000.72730518	Eh
Kinetic Energy	1997.84350800	Eh
Virial Ratio	2.00252286
Dispersion correction	-0.014623083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.56406	3.91585	0.35178
y	-5.39789	4.67119	-0.72670
z	1.51634	-2.26875	-0.75242
μ [Debye]			2.80517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88379718	Eh
Final Single Point Energy	-2002.89842027
CPCM Dielectric	-0.01736173	Eh
Nuclear Repulsion	1510.11156843	Eh
Dispersion correction	-0.014623083	Eh

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