Disulfoton_CONF925_octanol

Title:	Disulfoton_CONF925_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384563
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_CONF925_octanol
S	-0.766940	0.264572	-1.483677
S	-3.334681	-1.491777	0.079851
S	0.702380	2.277252	0.844840
P	0.842394	0.684459	-0.234219
O	1.055202	-0.684756	0.567665
O	2.057086	0.607411	-1.276216
C	-2.163224	0.966944	-0.550192
C	-2.650938	0.107028	0.597618
C	2.176955	-0.843401	1.466704
C	2.411470	1.736305	-2.101417
C	-1.981013	-2.647098	0.449256
C	1.945966	-2.072916	2.304684
C	3.627143	2.438714	-1.552053
C	-1.772903	-2.900249	1.928308
H	-2.948118	1.102027	-1.295314
H	-1.876516	1.958820	-0.196640
H	-3.450959	0.649933	1.106620
H	-1.866413	-0.045739	1.340866
H	3.091136	-0.940020	0.877895
H	2.269356	0.043665	2.097481
H	2.607310	1.327327	-3.092648
H	1.568561	2.426374	-2.193013
H	-2.264667	-3.572079	-0.057086
H	-1.067973	-2.296491	-0.030257
H	2.809315	-2.222708	2.954581
H	1.066013	-1.968898	2.939014
H	1.835927	-2.966568	1.689694
H	4.473701	1.757042	-1.458322
H	3.918293	3.239393	-2.233709
H	3.426996	2.883789	-0.577131
H	-1.501321	-1.990219	2.464470
H	-2.672961	-3.305648	2.390644
H	-0.965802	-3.620708	2.076555

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	2.080242
S1	C7	1.820530
S2	C11	1.817593
S2	C8	1.814322
S3	P4	1.928979
P4	O6	1.602239
P4	O5	1.600954
O5	C9	1.446295
O6	C10	1.442549
C7	H16	1.091338
C7	H15	1.090648
C7	C8	1.514856
C8	H18	1.091437
C8	H17	1.092640
C9	H20	1.092384
C9	H19	1.091677
C9	C12	1.505747
C10	C13	1.507660
C10	H21	1.090025
C10	H22	1.093197
C11	C14	1.514922
C11	H24	1.089266
C11	H23	1.091985
C12	H25	1.090952
C12	H26	1.089730
C12	H27	1.090383
C13	H28	1.090927
C13	H30	1.090240
C13	H29	1.091105
C14	H31	1.090587
C14	H32	1.090049
C14	H33	1.091994

Solvation input


CPCM Dielectric	-0.01545431Eh
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	-2002.88378456	Eh
Nuclear Repulsion	1562.06850486	Eh
Electronic Energy	-3564.95228942	Eh
One Electron Energy	-5867.56660381	Eh
Two Electron Energy	2302.61431439	Eh
Potential Energy	-4000.73418130	Eh
Kinetic Energy	1997.85039674	Eh
Virial Ratio	2.00251940
Dispersion correction	-0.016438785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.65538	-6.51331	1.14206
y	-8.17362	7.92932	-0.24430
z	8.29574	-8.27605	0.01969
μ [Debye]			2.96899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88378456	Eh
Final Single Point Energy	-2002.90022335
CPCM Dielectric	-0.01545431	Eh
Nuclear Repulsion	1562.06850486	Eh
Dispersion correction	-0.016438785	Eh

Report data

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