Ethion_CONF199_octanol

Title:	Ethion_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384145
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_CONF199_octanol
S	-0.417906	-1.551629	0.929285
S	0.222725	1.448608	1.261026
S	-3.440846	0.006195	1.244904
S	3.198517	-0.192914	0.985718
P	-2.224419	-0.931022	0.081311
P	1.980627	1.072094	0.192075
O	-1.710590	-0.143773	-1.206882
O	-2.740649	-2.298502	-0.567609
O	1.438418	0.748756	-1.269434
O	2.514024	2.567478	-0.009988
C	-0.068675	-0.161198	2.035087
C	-2.559641	0.738233	-1.968187
C	-3.679221	-3.185935	0.069636
C	2.230968	0.064463	-2.265004
C	3.294912	3.235910	1.002424
C	-1.683016	1.599781	-2.839807
C	-3.028941	-4.079572	1.096566
C	1.752584	-1.354806	-2.432294
C	4.742488	3.299083	0.587557
H	-0.901468	-0.012448	2.722666
H	0.803873	-0.457431	2.617447
H	-3.247097	0.138288	-2.568317
H	-3.151365	1.353731	-1.287678
H	-4.488598	-2.602281	0.513151
H	-4.099789	-3.774874	-0.744412
H	2.104644	0.636117	-3.184100
H	3.289957	0.091553	-2.000793
H	2.867183	4.233405	1.100959
H	3.187397	2.735308	1.967586
H	-1.027065	2.235188	-2.245151
H	-1.073092	1.003159	-3.519006
H	-2.316622	2.249001	-3.444797
H	-2.671571	-3.521561	1.962050
H	-3.766543	-4.800838	1.450958
H	-2.194259	-4.638627	0.672779
H	2.304992	-1.823470	-3.247981
H	1.919853	-1.942176	-1.530138
H	0.691573	-1.393697	-2.679761
H	5.306029	3.866443	1.329249
H	5.181881	2.303887	0.520292
H	4.860811	3.798441	-0.374590

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	1.810541
S1	P5	2.089905
S2	C11	1.809851
S2	P6	2.091564
S3	P5	1.926660
S4	P6	1.927011
P5	O7	1.594748
P5	O8	1.599247
P6	O10	1.600473
P6	O9	1.592026
O7	C12	1.441668
O8	C13	1.440325
O9	C14	1.444836
O10	C15	1.442763
C11	H21	1.090063
C11	H20	1.090154
C12	H23	1.091818
C12	C16	1.506804
C12	H22	1.092102
C13	H24	1.091993
C13	H25	1.089220
C13	C17	1.508654
C14	H27	1.091787
C14	H26	1.089717
C14	C18	1.507037
C15	H29	1.092566
C15	H28	1.089797
C15	C19	1.507177
C16	H30	1.089784
C16	H31	1.090539
C16	H32	1.090393
C17	H35	1.090336
C17	H33	1.090024
C17	H34	1.090814
C18	H38	1.090182
C18	H36	1.090938
C18	H37	1.089435
C19	H41	1.090452
C19	H40	1.089957
C19	H39	1.090680

Solvation input


CPCM Dielectric	-0.02108154Eh
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	-2932.92791773	Eh
Nuclear Repulsion	2754.71184556	Eh
Electronic Energy	-5687.63976329	Eh
One Electron Energy	-9533.15467052	Eh
Two Electron Energy	3845.51490722	Eh
Potential Energy	-5858.68109138	Eh
Kinetic Energy	2925.75317365	Eh
Virial Ratio	2.00245227
Dispersion correction	-0.023367954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.26302	-4.27905	-0.01602
y	-0.92642	0.96635	0.03994
z	-13.24365	12.30926	-0.93439
μ [Debye]			2.37755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92791773	Eh
Final Single Point Energy	-2932.95128568
CPCM Dielectric	-0.02108154	Eh
Nuclear Repulsion	2754.71184556	Eh
Dispersion correction	-0.023367954	Eh

Report data

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