Ethion_CONF267_octanol

Title:	Ethion_CONF267_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384131
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_CONF267_octanol
S	-0.956522	1.173983	0.696679
S	1.214748	-0.979611	0.417620
S	-2.764648	-1.666078	1.213009
S	3.346554	1.479688	1.429313
P	-2.397565	-0.187291	0.034008
P	2.916328	0.208823	0.047834
O	-3.603604	0.808463	-0.293158
O	-1.894865	-0.556990	-1.432617
O	3.984127	-0.919363	-0.304098
O	2.752938	0.787089	-1.429818
C	0.213916	0.056351	1.510208
C	-4.473357	1.334912	0.729504
C	-2.345822	-1.742209	-2.124829
C	4.942073	-1.419645	0.651288
C	1.918812	1.931371	-1.703155
C	-5.856411	1.484691	0.152199
C	-3.785227	-1.648513	-2.566612
C	4.332879	-2.343842	1.676354
C	0.973177	1.606264	-2.828622
H	0.863241	0.676661	2.130672
H	-0.331338	-0.619146	2.169748
H	-4.486498	0.665115	1.592157
H	-4.073974	2.297126	1.054461
H	-1.679571	-1.825273	-2.981653
H	-2.184094	-2.613737	-1.487693
H	5.678303	-1.945434	0.045538
H	5.444026	-0.577919	1.132119
H	1.365232	2.234990	-0.812071
H	2.583442	2.754265	-1.966359
H	-6.514802	1.913300	0.908095
H	-5.862999	2.150429	-0.711355
H	-6.269919	0.520829	-0.145323
H	-4.024307	-2.527425	-3.166658
H	-4.477219	-1.632788	-1.724018
H	-3.961776	-0.766267	-3.182020
H	3.808562	-3.177726	1.209841
H	5.135543	-2.755375	2.289823
H	3.642888	-1.826362	2.342709
H	1.508362	1.311533	-3.731423
H	0.283512	0.809020	-2.554510
H	0.382701	2.491871	-3.065692

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	1.811313
S1	P5	2.090169
S2	C11	1.807935
S2	P6	2.108196
S3	P5	1.926552
S4	P6	1.925792
P5	O7	1.597840
P5	O8	1.593855
P6	O9	1.592751
P6	O10	1.595162
O7	C12	1.442032
O8	C13	1.444737
O9	C14	1.442465
O10	C15	1.442172
C11	H20	1.091505
C11	H21	1.090225
C12	H23	1.091311
C12	H22	1.092232
C12	C16	1.506172
C13	C17	1.508588
C13	H24	1.088548
C13	H25	1.091631
C14	H27	1.091631
C14	H26	1.088771
C14	C18	1.508648
C15	H29	1.090029
C15	H28	1.092092
C15	C19	1.505522
C16	H31	1.090402
C16	H32	1.090201
C16	H30	1.090212
C17	H34	1.090443
C17	H35	1.090071
C17	H33	1.090734
C18	H37	1.090859
C18	H38	1.089909
C18	H36	1.089911
C19	H39	1.090110
C19	H41	1.090488
C19	H40	1.089208

Solvation input


CPCM Dielectric	-0.01987248Eh
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	-2932.92693020	Eh
Nuclear Repulsion	2681.76288900	Eh
Electronic Energy	-5614.68981920	Eh
One Electron Energy	-9386.36582284	Eh
Two Electron Energy	3771.67600363	Eh
Potential Energy	-5858.68413813	Eh
Kinetic Energy	2925.75720793	Eh
Virial Ratio	2.00245055
Dispersion correction	-0.021986798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.85227	11.95093	-0.90135
y	-1.89212	1.91249	0.02037
z	-10.36433	9.70356	-0.66076
μ [Debye]			2.84119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9269302	Eh
Final Single Point Energy	-2932.948917
CPCM Dielectric	-0.01987248	Eh
Nuclear Repulsion	2681.762889	Eh
Dispersion correction	-0.021986798	Eh

Report data

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