Disulfoton_CONF1008_octanol

Title:	Disulfoton_CONF1008_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384709
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_CONF1008_octanol
S	0.226093	-0.468151	1.843727
S	-3.648487	-0.961128	-0.259232
S	2.952213	1.158463	1.015782
P	1.386144	0.300138	0.298457
O	1.619539	-0.912967	-0.721338
O	0.430961	1.156292	-0.657459
C	-1.177034	-1.231389	0.937293
C	-2.363163	-0.292347	0.832106
C	2.425847	-2.044638	-0.348417
C	0.429661	2.596942	-0.672181
C	-2.941664	-0.531005	-1.879977
C	2.867130	-2.743479	-1.608277
C	-0.255882	3.202867	0.527140
C	-3.080071	0.936127	-2.234456
H	-1.439644	-2.126110	1.501835
H	-0.825726	-1.563973	-0.038763
H	-2.065061	0.692019	0.473135
H	-2.821832	-0.147466	1.811037
H	3.291064	-1.709332	0.229098
H	1.834743	-2.710524	0.284499
H	1.456393	2.957972	-0.757044
H	-0.091482	2.861336	-1.591312
H	-1.896856	-0.847109	-1.911188
H	-3.473588	-1.151521	-2.603442
H	2.016631	-3.089641	-2.196469
H	3.481414	-2.092796	-2.231132
H	3.465802	-3.615159	-1.342535
H	-0.278868	4.286836	0.404765
H	-1.285567	2.858031	0.626169
H	0.274713	2.988774	1.455375
H	-4.127894	1.229508	-2.301247
H	-2.597662	1.582736	-1.499768
H	-2.611566	1.136091	-3.200637

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	2.079386
S1	C7	1.836551
S2	C11	1.819730
S2	C8	1.813931
S3	P4	1.924539
P4	O6	1.599734
P4	O5	1.601899
O5	C9	1.438708
O6	C10	1.440726
C7	H16	1.089364
C7	H15	1.090045
C7	C8	1.516498
C8	H18	1.090722
C8	H17	1.089358
C9	H19	1.092957
C9	H20	1.092424
C9	C12	1.506770
C10	C13	1.508471
C10	H21	1.091661
C10	H22	1.089172
C11	H23	1.092025
C11	H24	1.091506
C11	C14	1.515681
C12	H27	1.090345
C12	H25	1.090480
C12	H26	1.090267
C13	H30	1.090407
C13	H29	1.090399
C13	H28	1.091097
C14	H32	1.091141
C14	H33	1.092240
C14	H31	1.090168

Solvation input


CPCM Dielectric	-0.01864918Eh
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	-2002.88611749	Eh
Nuclear Repulsion	1552.44928347	Eh
Electronic Energy	-3555.33540096	Eh
One Electron Energy	-5847.54526245	Eh
Two Electron Energy	2292.20986150	Eh
Potential Energy	-4000.72004354	Eh
Kinetic Energy	1997.83392605	Eh
Virial Ratio	2.00252883
Dispersion correction	-0.016841081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.64277	7.90253	-0.74024
y	0.89411	-1.25196	-0.35785
z	-12.70836	11.67452	-1.03385
μ [Debye]			3.35753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88611749	Eh
Final Single Point Energy	-2002.90295857
CPCM Dielectric	-0.01864918	Eh
Nuclear Repulsion	1552.44928347	Eh
Dispersion correction	-0.016841081	Eh

Report data

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