Ethion_CONF249_octanol

Title:	Ethion_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384134
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_CONF249_octanol
S	-0.358774	-1.656744	0.474678
S	0.682939	1.109392	1.342960
S	-3.097382	-0.015886	1.686411
S	3.535681	-0.685471	0.750089
P	-2.228783	-0.770905	0.142297
P	2.418795	0.791570	0.213817
O	-1.908767	0.231518	-1.057295
O	-2.988868	-1.954602	-0.619477
O	1.965235	0.769387	-1.320054
O	2.980527	2.275239	0.377958
C	0.273891	-0.591168	1.795728
C	-2.767084	1.348912	-1.373037
C	-3.905854	-2.853952	0.035615
C	2.072386	-0.381309	-2.181094
C	4.226373	2.654436	-0.254536
C	-4.109296	0.928354	-1.919455
C	-3.212199	-3.871593	0.906749
C	1.113899	-0.200483	-3.328739
C	5.286928	2.885005	0.790319
H	-0.461526	-0.521703	2.597533
H	1.155994	-1.095297	2.192130
H	-2.881310	1.973076	-0.484526
H	-2.207389	1.918908	-2.112894
H	-4.630101	-2.273827	0.610916
H	-4.440076	-3.340345	-0.779065
H	3.101733	-0.456083	-2.536013
H	1.841999	-1.291822	-1.626501
H	4.548871	1.894418	-0.970118
H	4.015862	3.563848	-0.816709
H	-4.005705	0.277185	-2.787469
H	-4.721673	0.423221	-1.171614
H	-4.652736	1.820068	-2.234995
H	-2.729272	-3.414919	1.770899
H	-3.956822	-4.575370	1.281294
H	-2.467034	-4.439787	0.349778
H	1.202064	-1.053131	-4.002834
H	0.081284	-0.153203	-2.983208
H	1.332107	0.700916	-3.902361
H	5.511481	1.970247	1.339196
H	6.204228	3.217399	0.302686
H	4.988696	3.655407	1.501878

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	P5	2.095739
S1	C11	1.811323
S2	P6	2.095035
S2	C11	1.806716
S3	P5	1.925826
S4	P6	1.927867
P5	O8	1.599740
P5	O7	1.595708
P6	O10	1.594917
P6	O9	1.599678
O7	C12	1.443943
O8	C13	1.441818
O9	C14	1.441171
O10	C15	1.447747
C11	H21	1.090590
C11	H20	1.090209
C12	H22	1.091824
C12	H23	1.088826
C12	C16	1.508965
C13	H25	1.088887
C13	C17	1.508517
C13	H24	1.091810
C14	H27	1.090727
C14	H26	1.091382
C14	C18	1.506149
C15	H28	1.092561
C15	H29	1.089671
C15	C19	1.506539
C16	H30	1.090046
C16	H32	1.090892
C16	H31	1.090610
C17	H33	1.090195
C17	H34	1.090894
C17	H35	1.090106
C18	H37	1.089918
C18	H38	1.090494
C18	H36	1.090498
C19	H39	1.090171
C19	H41	1.090311
C19	H40	1.090739

Solvation input


CPCM Dielectric	-0.02080589Eh
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	-2932.92670290	Eh
Nuclear Repulsion	2716.16253101	Eh
Electronic Energy	-5649.08923391	Eh
One Electron Energy	-9455.66386250	Eh
Two Electron Energy	3806.57462859	Eh
Potential Energy	-5858.67597098	Eh
Kinetic Energy	2925.74926808	Eh
Virial Ratio	2.00245320
Dispersion correction	-0.022376518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.92929	3.45367	-0.47562
y	-0.08987	0.02322	-0.06665
z	-15.24768	13.54486	-1.70282
μ [Debye]			4.49708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9267029	Eh
Final Single Point Energy	-2932.94907942
CPCM Dielectric	-0.02080589	Eh
Nuclear Repulsion	2716.16253101	Eh
Dispersion correction	-0.022376518	Eh

Report data

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