Disulfoton_CONF211_octanol

Title:	Disulfoton_CONF211_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384664
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_CONF211_octanol
S	0.293888	-1.756503	-0.982499
S	-3.885999	-0.346736	-0.424010
S	0.613320	0.439277	1.607517
P	1.214984	-0.086460	-0.148633
O	2.756567	-0.499662	-0.294295
O	1.086090	1.016818	-1.297662
C	-1.413164	-1.587851	-0.347858
C	-2.193847	-0.497256	-1.052832
C	3.368415	-1.414347	0.639315
C	1.240520	2.426183	-1.031579
C	-3.580200	0.442457	1.188381
C	4.202611	-0.671599	1.651995
C	2.658320	2.809784	-0.685638
C	-4.851063	1.099886	1.692721
H	-1.356398	-1.428487	0.728856
H	-1.869328	-2.563733	-0.517990
H	-2.276464	-0.716731	-2.118253
H	-1.701800	0.472202	-0.959630
H	2.609355	-2.026197	1.133494
H	3.982972	-2.083182	0.037215
H	0.920783	2.913042	-1.951646
H	0.549112	2.720303	-0.239250
H	-3.224814	-0.298248	1.905701
H	-2.791289	1.186118	1.062611
H	4.961795	-0.055364	1.169419
H	3.588158	-0.035601	2.288676
H	4.714727	-1.392388	2.290923
H	2.972817	2.404878	0.276889
H	3.362518	2.482368	-1.450711
H	2.721037	3.896706	-0.618813
H	-5.666000	0.382569	1.799618
H	-4.675200	1.542718	2.674085
H	-5.183738	1.892230	1.022043

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	1.829000
S1	P4	2.081536
S2	C8	1.811478
S2	C11	1.821028
S3	P4	1.929368
P4	O5	1.602633
P4	O6	1.598156
O5	C9	1.443133
O6	C10	1.442553
C7	H15	1.089923
C7	H16	1.090585
C7	C8	1.515207
C8	H17	1.090925
C8	H18	1.091167
C9	H19	1.093044
C9	H20	1.089745
C9	C12	1.507673
C10	C13	1.508967
C10	H21	1.088938
C10	H22	1.091942
C11	H24	1.091435
C11	C14	1.517124
C11	H23	1.090638
C12	H26	1.089683
C12	H27	1.090884
C12	H25	1.090406
C13	H30	1.090779
C13	H28	1.090557
C13	H29	1.090153
C14	H31	1.090914
C14	H32	1.090919
C14	H33	1.090087

Solvation input


CPCM Dielectric	-0.01531439Eh
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	-2002.88520430	Eh
Nuclear Repulsion	1530.62093836	Eh
Electronic Energy	-3533.50614266	Eh
One Electron Energy	-5804.53451011	Eh
Two Electron Energy	2271.02836746	Eh
Potential Energy	-4000.73458661	Eh
Kinetic Energy	1997.84938231	Eh
Virial Ratio	2.00252062
Dispersion correction	-0.015275785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69064	0.19982	0.89047
y	9.28637	-8.96439	0.32197
z	7.51573	-7.34175	0.17398
μ [Debye]			2.44709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8852043	Eh
Final Single Point Energy	-2002.90048008
CPCM Dielectric	-0.01531439	Eh
Nuclear Repulsion	1530.62093836	Eh
Dispersion correction	-0.015275785	Eh

Report data

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