Disulfoton_CONF44_octanol

Title:	Disulfoton_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384625
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_CONF44_octanol
S	0.073281	-0.536602	-1.825948
S	-3.976584	-0.825954	0.004453
S	0.376149	1.397067	1.012734
P	1.190481	0.140235	-0.209834
O	1.680351	-1.236415	0.441316
O	2.502439	0.651447	-0.974532
C	-1.414614	-1.198301	-0.977639
C	-2.489113	-0.145154	-0.787991
C	2.185792	-1.305967	1.790732
C	2.771891	2.042903	-1.232666
C	-3.694218	-0.416766	1.752828
C	3.511770	-0.605991	1.961719
C	1.929391	2.599485	-2.353095
C	-2.532374	-1.132485	2.411932
H	-1.115285	-1.662410	-0.039332
H	-1.767889	-1.997864	-1.629307
H	-2.796504	0.252843	-1.755961
H	-2.123075	0.692884	-0.194412
H	1.438407	-0.901340	2.476351
H	2.281423	-2.372115	1.991003
H	2.631317	2.617810	-0.315242
H	3.829994	2.076507	-1.488624
H	-3.585657	0.665558	1.845182
H	-4.631588	-0.680703	2.246853
H	4.257955	-0.976874	1.258859
H	3.426552	0.474950	1.845359
H	3.880561	-0.795782	2.970590
H	2.243715	3.624592	-2.554127
H	2.051090	2.027355	-3.273063
H	0.870252	2.626517	-2.094867
H	-1.574492	-0.811418	2.002011
H	-2.515802	-0.904916	3.480237
H	-2.613144	-2.213809	2.300821

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	1.836111
S1	P4	2.077996
S2	C11	1.817685
S2	C8	1.817698
S3	P4	1.933245
P4	O5	1.599729
P4	O6	1.602290
O5	C9	1.442647
O6	C10	1.440620
C7	H15	1.088768
C7	H16	1.090310
C7	C8	1.516454
C8	H18	1.090242
C8	H17	1.090806
C9	C12	1.509113
C9	H20	1.089002
C9	H19	1.091962
C10	H22	1.089140
C10	H21	1.091763
C10	C13	1.508294
C11	H24	1.091964
C11	H23	1.091668
C11	C14	1.515438
C12	H26	1.090521
C12	H27	1.090802
C12	H25	1.090119
C13	H30	1.090499
C13	H29	1.090176
C13	H28	1.090898
C14	H31	1.090256
C14	H32	1.092400
C14	H33	1.090014

Solvation input


CPCM Dielectric	-0.01549568Eh
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	-2002.88284571	Eh
Nuclear Repulsion	1549.85099378	Eh
Electronic Energy	-3552.73383949	Eh
One Electron Energy	-5843.03807619	Eh
Two Electron Energy	2290.30423670	Eh
Potential Energy	-4000.72656651	Eh
Kinetic Energy	1997.84372080	Eh
Virial Ratio	2.00252228
Dispersion correction	-0.016429118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.14234	-2.06826	1.07408
y	1.75143	-1.71793	0.03350
z	8.77573	-8.26112	0.51460
μ [Debye]			3.02845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88284571	Eh
Final Single Point Energy	-2002.89927482
CPCM Dielectric	-0.01549568	Eh
Nuclear Repulsion	1549.85099378	Eh
Dispersion correction	-0.016429118	Eh

Report data

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