Disulfoton_CONF909_octanol

Title:	Disulfoton_CONF909_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384566
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_CONF909_octanol
S	0.237676	-0.567542	1.756374
S	-3.771215	-0.548904	-0.175974
S	3.207781	0.611294	1.077489
P	1.489697	0.232840	0.299269
O	1.431951	-0.730972	-0.973871
O	0.715328	1.459490	-0.383789
C	-1.247528	-1.088915	0.814132
C	-2.289716	0.003753	0.710094
C	2.381281	-1.790804	-1.198602
C	0.498920	2.676489	0.353496
C	-3.133743	-0.821695	-1.857419
C	2.215875	-2.953115	-0.251582
C	-0.367996	3.583615	-0.478941
C	-2.461323	0.382984	-2.482733
H	-1.641572	-1.943046	1.366105
H	-0.930966	-1.455452	-0.161017
H	-1.887775	0.900236	0.239303
H	-2.637820	0.293430	1.702778
H	2.198661	-2.102071	-2.226133
H	3.393180	-1.384432	-1.146770
H	0.017591	2.451332	1.309402
H	1.464014	3.142275	0.564507
H	-2.469548	-1.687348	-1.867480
H	-4.017180	-1.105116	-2.432843
H	2.483575	-2.693465	0.772428
H	1.196920	-3.341277	-0.259237
H	2.879800	-3.757464	-0.571414
H	-1.350240	3.147241	-0.663833
H	-0.515707	4.522481	0.055274
H	0.097328	3.814906	-1.437360
H	-1.526259	0.635944	-1.983751
H	-2.218439	0.171110	-3.525783
H	-3.109735	1.259000	-2.460001

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	2.081183
S1	C7	1.834525
S2	C11	1.818803
S2	C8	1.812563
S3	P4	1.923712
P4	O6	1.603398
P4	O5	1.597859
O5	C9	1.440477
O6	C10	1.439273
C7	H16	1.088796
C7	H15	1.090635
C7	C8	1.513573
C8	H17	1.089441
C8	H18	1.091105
C9	H20	1.091680
C9	H19	1.089063
C9	C12	1.508368
C10	C13	1.505780
C10	H22	1.092194
C10	H21	1.093677
C11	H23	1.091151
C11	H24	1.091742
C11	C14	1.514734
C12	H27	1.090902
C12	H25	1.089806
C12	H26	1.090412
C13	H30	1.090224
C13	H28	1.090601
C13	H29	1.090263
C14	H32	1.091713
C14	H31	1.089641
C14	H33	1.090119

Solvation input


CPCM Dielectric	-0.01865078Eh
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	-2002.88673923	Eh
Nuclear Repulsion	1556.87055688	Eh
Electronic Energy	-3559.75729611	Eh
One Electron Energy	-5856.31101911	Eh
Two Electron Energy	2296.55372300	Eh
Potential Energy	-4000.72753377	Eh
Kinetic Energy	1997.84079455	Eh
Virial Ratio	2.00252570
Dispersion correction	-0.017310694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.85731	8.97725	-0.88006
y	0.41947	-0.85910	-0.43963
z	-12.74539	11.62061	-1.12478
μ [Debye]			3.79820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88673923	Eh
Final Single Point Energy	-2002.90404992
CPCM Dielectric	-0.01865078	Eh
Nuclear Repulsion	1556.87055688	Eh
Dispersion correction	-0.017310694	Eh

Report data

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