Disulfoton_CONF1118_octanol

Title:	Disulfoton_CONF1118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384697
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_CONF1118_octanol
S	0.208483	-1.504510	0.081170
S	-3.730602	0.567828	0.131803
S	1.146884	1.182556	1.976738
P	1.416297	0.171394	0.362950
O	2.887545	-0.445347	0.287034
O	1.176843	0.971202	-1.009305
C	-1.420538	-0.865377	0.616810
C	-2.037509	0.129257	-0.346978
C	3.389605	-1.197236	-0.840315
C	1.529293	2.358677	-1.168761
C	-4.638758	-0.898029	-0.448519
C	3.689602	-2.614779	-0.420179
C	3.021106	2.582709	-1.230558
C	-6.123395	-0.704495	-0.202157
H	-1.313285	-0.442422	1.615594
H	-2.029272	-1.766505	0.701028
H	-2.035740	-0.253577	-1.368779
H	-1.478661	1.065036	-0.348117
H	2.686096	-1.176221	-1.675818
H	4.296512	-0.688802	-1.168542
H	1.055259	2.656933	-2.102744
H	1.077258	2.940711	-0.362828
H	-4.442243	-1.035577	-1.513358
H	-4.283292	-1.787227	0.073980
H	4.404083	-2.642991	0.402789
H	2.789279	-3.148775	-0.115047
H	4.126960	-3.153294	-1.261203
H	3.511721	2.360051	-0.283170
H	3.484719	1.985222	-2.016040
H	3.211282	3.632254	-1.457255
H	-6.509876	0.164487	-0.735865
H	-6.674051	-1.579246	-0.549892
H	-6.342798	-0.576589	0.858469

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	1.830058
S1	P4	2.084915
S2	C8	1.813323
S2	C11	1.819411
S3	P4	1.923368
P4	O6	1.606274
P4	O5	1.597092
O5	C9	1.445101
O6	C10	1.440394
C7	H16	1.090725
C7	C8	1.516192
C7	H15	1.089937
C8	H18	1.089952
C8	H17	1.091166
C9	C12	1.508622
C9	H19	1.092443
C9	H20	1.090284
C10	H22	1.092075
C10	C13	1.509806
C10	H21	1.089031
C11	H24	1.090887
C11	H23	1.091522
C11	C14	1.517332
C12	H25	1.090209
C12	H26	1.090339
C12	H27	1.090230
C13	H30	1.090460
C13	H29	1.090371
C13	H28	1.089873
C14	H33	1.090608
C14	H32	1.090565
C14	H31	1.090569

Solvation input


CPCM Dielectric	-0.02010276Eh
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	-2002.88390759	Eh
Nuclear Repulsion	1506.78513792	Eh
Electronic Energy	-3509.66904551	Eh
One Electron Energy	-5756.81916251	Eh
Two Electron Energy	2247.15011700	Eh
Potential Energy	-4000.71955328	Eh
Kinetic Energy	1997.83564569	Eh
Virial Ratio	2.00252687
Dispersion correction	-0.014691446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.14985	5.34149	0.19165
y	-3.60770	2.67066	-0.93703
z	-11.61859	9.29855	-2.32005
μ [Debye]			6.37853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88390759	Eh
Final Single Point Energy	-2002.89859903
CPCM Dielectric	-0.02010276	Eh
Nuclear Repulsion	1506.78513792	Eh
Dispersion correction	-0.014691446	Eh

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