Disulfoton_CONF306_octanol

Title:	Disulfoton_CONF306_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384651
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_CONF306_octanol
S	-0.049719	0.148357	-1.815551
S	-3.789215	-1.389468	0.009373
S	0.088535	1.354511	1.419730
P	0.997866	0.511891	-0.053929
O	1.599736	-0.944516	0.257298
O	2.197792	1.421688	-0.583671
C	-1.353719	-0.991597	-1.208509
C	-2.579883	-0.247986	-0.716473
C	2.067653	-1.312758	1.570937
C	3.172097	0.981585	-1.557533
C	-3.085103	-1.609110	1.673394
C	3.354593	-0.621777	1.947688
C	3.137607	1.890241	-2.758100
C	-3.370404	-0.452840	2.609712
H	-0.925921	-1.637738	-0.442761
H	-1.597996	-1.624038	-2.061764
H	-3.078006	0.256967	-1.544948
H	-2.315085	0.514707	0.015971
H	1.283295	-1.107699	2.302272
H	2.207320	-2.391882	1.521466
H	4.142637	1.023422	-1.062930
H	2.996886	-0.055674	-1.849757
H	-3.521851	-2.532122	2.057971
H	-2.011901	-1.788843	1.584060
H	3.230103	0.457239	2.045855
H	3.686891	-0.999464	2.915697
H	4.145514	-0.820520	1.224157
H	3.919390	1.589369	-3.456449
H	2.183534	1.832812	-3.282962
H	3.319621	2.928453	-2.480146
H	-2.955429	0.483843	2.237466
H	-4.441860	-0.316261	2.754026
H	-2.921331	-0.641863	3.587245

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	2.081563
S1	C7	1.835323
S2	C11	1.820160
S2	C8	1.814474
S3	P4	1.925763
P4	O6	1.596302
P4	O5	1.606310
O5	C9	1.442288
O6	C10	1.446156
C7	H15	1.089440
C7	H16	1.089815
C7	C8	1.516092
C8	H18	1.090088
C8	H17	1.090630
C9	C12	1.508513
C9	H19	1.091841
C9	H20	1.089249
C10	H21	1.090106
C10	C13	1.506057
C10	H22	1.091788
C11	C14	1.514942
C11	H24	1.091809
C11	H23	1.091146
C12	H25	1.090601
C12	H26	1.090922
C12	H27	1.090207
C13	H30	1.090079
C13	H28	1.090596
C13	H29	1.090428
C14	H31	1.090021
C14	H32	1.089724
C14	H33	1.092230

Solvation input


CPCM Dielectric	-0.01845336Eh
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	-2002.88343360	Eh
Nuclear Repulsion	1542.19149780	Eh
Electronic Energy	-3545.07493140	Eh
One Electron Energy	-5827.53267670	Eh
Two Electron Energy	2282.45774530	Eh
Potential Energy	-4000.72738164	Eh
Kinetic Energy	1997.84394804	Eh
Virial Ratio	2.00252246
Dispersion correction	-0.016146091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.47475	-4.68376	1.79099
y	-4.60675	3.24565	-1.36110
z	5.40080	-5.70760	-0.30680
μ [Debye]			5.77069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8834336	Eh
Final Single Point Energy	-2002.89957969
CPCM Dielectric	-0.01845336	Eh
Nuclear Repulsion	1542.1914978	Eh
Dispersion correction	-0.016146091	Eh

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