Ethion_CONF138_octanol

Title:	Ethion_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384154
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_CONF138_octanol
S	-0.250218	-1.030946	1.688547
S	0.386855	1.778355	0.580716
S	-3.305305	0.393753	1.153723
S	3.407416	0.363060	1.275501
P	-2.017483	-0.911765	0.566075
P	2.172511	0.919268	-0.093118
O	-1.587111	-0.822666	-0.969970
O	-2.384190	-2.458470	0.717541
O	1.625797	-0.201024	-1.086008
O	2.681213	2.034400	-1.120733
C	0.044354	0.722949	2.014125
C	-1.780178	0.303933	-1.843945
C	-3.740380	-2.942073	0.616835
C	2.415527	-1.325081	-1.525688
C	3.639912	3.052696	-0.771431
C	-2.591438	-0.117471	-3.042863
C	-4.334447	-2.772142	-0.759638
C	1.477167	-2.424041	-1.952029
C	3.061812	4.132625	0.109240
H	-0.824223	1.164062	2.504128
H	0.881526	0.759254	2.711760
H	-2.271797	1.117233	-1.308259
H	-0.791590	0.649274	-2.142758
H	-3.672482	-3.995322	0.883423
H	-4.352660	-2.444271	1.371595
H	3.051861	-1.002734	-2.352158
H	3.060891	-1.661220	-0.711712
H	4.506351	2.585053	-0.299539
H	3.961468	3.464558	-1.726922
H	-2.126314	-0.949764	-3.572493
H	-3.606313	-0.402752	-2.765440
H	-2.658393	0.721546	-3.736921
H	-4.509928	-1.724584	-1.004570
H	-3.704018	-3.214729	-1.530906
H	-5.300668	-3.277761	-0.787236
H	2.064538	-3.267041	-2.317442
H	0.869811	-2.776325	-1.118216
H	0.815708	-2.104908	-2.758073
H	2.809951	3.763884	1.103659
H	3.807818	4.919251	0.230507
H	2.172999	4.583621	-0.332617

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	1.808016
S1	P5	2.096991
S2	C11	1.812691
S2	P6	2.093000
S3	P5	1.925667
S4	P6	1.925481
P5	O7	1.597684
P5	O8	1.596782
P6	O10	1.599465
P6	O9	1.593669
O7	C12	1.438865
O8	C13	1.443352
O9	C14	1.442392
O10	C15	1.441542
C11	H21	1.090353
C11	H20	1.090463
C12	H22	1.090920
C12	C16	1.507690
C12	H23	1.088970
C13	H25	1.091951
C13	H24	1.088583
C13	C17	1.508798
C14	H26	1.091733
C14	C18	1.506652
C14	H27	1.091806
C15	H28	1.091828
C15	H29	1.089032
C15	C19	1.508651
C16	H32	1.090940
C16	H31	1.090101
C16	H30	1.090669
C17	H34	1.090036
C17	H33	1.090029
C17	H35	1.090869
C18	H37	1.090059
C18	H36	1.090495
C18	H38	1.090450
C19	H40	1.090876
C19	H39	1.090079
C19	H41	1.090240

Solvation input


CPCM Dielectric	-0.02013207Eh
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	-2932.92526402	Eh
Nuclear Repulsion	2770.52809972	Eh
Electronic Energy	-5703.45336374	Eh
One Electron Energy	-9564.37883425	Eh
Two Electron Energy	3860.92547051	Eh
Potential Energy	-5858.68739284	Eh
Kinetic Energy	2925.76212882	Eh
Virial Ratio	2.00244830
Dispersion correction	-0.024254187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.11987	5.14882	0.02895
y	-3.25462	3.27017	0.01555
z	-20.02619	18.34883	-1.67736
μ [Debye]			4.26433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92526402	Eh
Final Single Point Energy	-2932.94951821
CPCM Dielectric	-0.02013207	Eh
Nuclear Repulsion	2770.52809972	Eh
Dispersion correction	-0.024254187	Eh

Report data

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