Ethion_CONF154_octanol

Title:	Ethion_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384151
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H22O4P2S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Ethion_CONF154_octanol
S	-0.994572	0.437041	1.382056
S	1.086038	-1.206982	-0.193028
S	-4.033824	1.176881	0.366316
S	3.026363	0.714297	1.858796
P	-2.706929	-0.213571	0.393725
P	2.437585	0.368091	0.056451
O	-2.244667	-0.805303	-1.019467
O	-3.048814	-1.546897	1.205136
O	3.551433	-0.031116	-1.019379
O	1.689223	1.569915	-0.680553
C	0.091611	-1.019812	1.306353
C	-2.355866	-0.073911	-2.255938
C	-4.351827	-2.167001	1.154098
C	4.780343	-0.702054	-0.675069
C	2.002998	2.951501	-0.409192
C	-1.291660	0.982463	-2.417113
C	-4.654335	-2.820689	-0.172017
C	4.588695	-2.168938	-0.379214
C	3.370491	3.351904	-0.904531
H	0.751936	-0.946925	2.170943
H	-0.479637	-1.940625	1.416632
H	-2.268074	-0.833021	-3.032147
H	-3.354006	0.362575	-2.327014
H	-4.329483	-2.907549	1.951990
H	-5.110804	-1.423913	1.408048
H	5.420499	-0.562933	-1.544838
H	5.246702	-0.190165	0.169086
H	1.222972	3.512367	-0.921587
H	1.901199	3.138125	0.661797
H	-1.403283	1.438826	-3.401784
H	-1.383011	1.775973	-1.674848
H	-0.292036	0.557271	-2.355654
H	-4.796405	-2.095196	-0.973075
H	-3.871046	-3.519832	-0.465500
H	-5.583401	-3.384203	-0.075866
H	5.568584	-2.624864	-0.231012
H	4.009324	-2.334893	0.529153
H	4.101688	-2.688558	-1.204606
H	3.492120	3.141003	-1.967050
H	3.495944	4.425808	-0.760602
H	4.169765	2.854308	-0.353818

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	C11	1.818776
S1	P5	2.081408
S2	C11	1.808884
S2	P6	2.090400
S3	P5	1.922175
S4	P6	1.927425
P5	O7	1.600295
P5	O8	1.597821
P6	O10	1.596121
P6	O9	1.599198
O7	C12	1.440889
O8	C13	1.443945
O9	C14	1.441848
O10	C15	1.442523
C11	H20	1.090347
C11	H21	1.089212
C12	C16	1.508124
C12	H23	1.091721
C12	H22	1.089246
C13	H25	1.092116
C13	H24	1.088826
C13	C17	1.509106
C14	C18	1.508644
C14	H26	1.088877
C14	H27	1.091842
C15	H29	1.091883
C15	H28	1.088834
C15	C19	1.508549
C16	H32	1.088032
C16	H30	1.091010
C16	H31	1.090395
C17	H34	1.090172
C17	H33	1.090054
C17	H35	1.090851
C18	H36	1.090878
C18	H38	1.090162
C18	H37	1.090111
C19	H39	1.090055
C19	H40	1.090745
C19	H41	1.090745

Solvation input


CPCM Dielectric	-0.02134891Eh
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	-2932.92656710	Eh
Nuclear Repulsion	2712.18984719	Eh
Electronic Energy	-5645.11641428	Eh
One Electron Energy	-9447.44618903	Eh
Two Electron Energy	3802.32977475	Eh
Potential Energy	-5858.67977482	Eh
Kinetic Energy	2925.75320773	Eh
Virial Ratio	2.00245180
Dispersion correction	-0.023297246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65724	-5.80902	0.84822
y	-4.33376	2.97781	-1.35594
z	-14.12070	12.71584	-1.40486
μ [Debye]			5.41091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9265671	Eh
Final Single Point Energy	-2932.94986434
CPCM Dielectric	-0.02134891	Eh
Nuclear Repulsion	2712.18984719	Eh
Dispersion correction	-0.023297246	Eh

Report data

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