Disulfoton_CONF39_octanol

Title:	Disulfoton_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384639
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_CONF39_octanol
S	0.226431	-0.664467	-1.653206
S	-3.603556	-1.683053	0.356762
S	-0.289020	1.906258	0.523423
P	0.926350	0.551964	-0.100283
O	1.406797	-0.393032	1.089530
O	2.324464	1.044379	-0.706064
C	-1.553540	-0.772539	-1.245073
C	-1.836871	-1.660598	-0.050081
C	2.333574	-1.488685	0.929866
C	2.399251	2.072975	-1.711443
C	-3.770921	-0.100012	1.236975
C	3.703899	-1.117948	1.437494
C	3.770779	2.693402	-1.654070
C	-3.189505	-0.110119	2.635998
H	-2.018015	-1.175531	-2.145021
H	-1.922606	0.242200	-1.103378
H	-1.270809	-1.351313	0.829556
H	-1.552500	-2.691416	-0.265488
H	1.914965	-2.310640	1.509856
H	2.373461	-1.814448	-0.112179
H	2.209383	1.624962	-2.689190
H	1.627404	2.824053	-1.526908
H	-3.327936	0.695253	0.635009
H	-4.844083	0.096120	1.269951
H	4.346151	-1.998811	1.394390
H	4.168409	-0.338179	0.835360
H	3.668612	-0.783962	2.474669
H	3.955327	3.162264	-0.687350
H	4.554494	1.959451	-1.843010
H	3.844808	3.465536	-2.420258
H	-3.688406	-0.845056	3.267637
H	-2.122305	-0.332925	2.634257
H	-3.312705	0.871419	3.098817

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	2.093122
S1	C7	1.829358
S2	C8	1.813064
S2	C11	1.819012
S3	P4	1.923602
P4	O6	1.601301
P4	O5	1.593581
O5	C9	1.443906
O6	C10	1.440274
C7	C8	1.515563
C7	H15	1.089975
C7	H16	1.089028
C8	H17	1.090800
C8	H18	1.090804
C9	H20	1.092506
C9	H19	1.089602
C9	C12	1.507622
C10	C13	1.506423
C10	H22	1.092666
C10	H21	1.092133
C11	H24	1.091436
C11	C14	1.515062
C11	H23	1.091350
C12	H25	1.090993
C12	H27	1.090194
C12	H26	1.089208
C13	H28	1.090155
C13	H30	1.090282
C13	H29	1.090225
C14	H32	1.090212
C14	H33	1.092152
C14	H31	1.089955

Solvation input


CPCM Dielectric	-0.01662444Eh
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	-2002.88641155	Eh
Nuclear Repulsion	1537.35035609	Eh
Electronic Energy	-3540.23676764	Eh
One Electron Energy	-5817.92058171	Eh
Two Electron Energy	2277.68381407	Eh
Potential Energy	-4000.73070381	Eh
Kinetic Energy	1997.84429226	Eh
Virial Ratio	2.00252378
Dispersion correction	-0.015662764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.29310	-5.88902	1.40408
y	0.20227	-0.71507	-0.51279
z	4.80691	-5.59324	-0.78633
μ [Debye]			4.29309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88641155	Eh
Final Single Point Energy	-2002.90207431
CPCM Dielectric	-0.01662444	Eh
Nuclear Repulsion	1537.35035609	Eh
Dispersion correction	-0.015662764	Eh

Report data

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