Disulfoton_CONF252_octanol

Title:	Disulfoton_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384660
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_CONF252_octanol
S	0.336631	-1.735603	-0.953142
S	-3.846407	-0.302454	-0.496187
S	0.416375	0.232334	1.832218
P	1.161932	-0.135787	0.089042
O	2.724656	-0.482245	0.042581
O	1.080682	1.054685	-0.974737
C	-1.417275	-1.618671	-0.443692
C	-2.151042	-0.474545	-1.115446
C	3.336856	-1.402506	0.966365
C	1.402649	2.416398	-0.618629
C	-3.543004	0.531415	1.092603
C	4.771409	-0.991824	1.174338
C	0.678317	3.338511	-1.563796
C	-3.123049	1.981683	0.963967
H	-1.442144	-1.548961	0.643525
H	-1.852282	-2.578136	-0.725867
H	-2.226925	-0.650329	-2.189254
H	-1.626946	0.472381	-0.988910
H	2.793793	-1.396038	1.914229
H	3.271593	-2.408316	0.546752
H	1.102681	2.610014	0.413423
H	2.484098	2.547625	-0.688318
H	-4.487033	0.454418	1.635247
H	-2.809325	-0.037404	1.666095
H	4.840685	0.001320	1.618717
H	5.249079	-1.697431	1.854863
H	5.333656	-0.998124	0.240110
H	0.964603	3.162839	-2.601107
H	-0.403237	3.229581	-1.475882
H	0.930803	4.370655	-1.319029
H	-3.890140	2.575584	0.467366
H	-2.952581	2.410107	1.953672
H	-2.193897	2.090746	0.404140

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	C7	1.830136
S1	P4	2.080067
S2	C8	1.813108
S2	C11	1.819792
S3	P4	1.931329
P4	O5	1.601343
P4	O6	1.598578
O5	C9	1.440502
O6	C10	1.443862
C7	H15	1.089733
C7	H16	1.090609
C7	C8	1.516144
C8	H17	1.090744
C8	H18	1.089659
C9	C12	1.506604
C9	H19	1.092431
C9	H20	1.091782
C10	H22	1.091608
C10	H21	1.092062
C10	C13	1.506084
C11	H23	1.091596
C11	C14	1.515317
C11	H24	1.091207
C12	H25	1.090232
C12	H26	1.090488
C12	H27	1.090387
C13	H30	1.090404
C13	H28	1.090337
C13	H29	1.090575
C14	H31	1.089844
C14	H32	1.091844
C14	H33	1.090241

Solvation input


CPCM Dielectric	-0.01531956Eh
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	-2002.88667430	Eh
Nuclear Repulsion	1541.77570085	Eh
Electronic Energy	-3544.66237515	Eh
One Electron Energy	-5826.76226002	Eh
Two Electron Energy	2282.09988487	Eh
Potential Energy	-4000.72736146	Eh
Kinetic Energy	1997.84068715	Eh
Virial Ratio	2.00252572
Dispersion correction	-0.015856696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.98696	-0.95858	1.02839
y	11.69443	-11.31876	0.37567
z	2.50414	-2.44253	0.06161
μ [Debye]			2.78731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8866743	Eh
Final Single Point Energy	-2002.902531
CPCM Dielectric	-0.01531956	Eh
Nuclear Repulsion	1541.77570085	Eh
Dispersion correction	-0.015856696	Eh

Report data

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