Ethion_CONF80_octanol

Title:	Ethion_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384115
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_CONF80_octanol
S	-0.945439	1.330207	0.703231
S	1.259926	-0.809877	0.614123
S	-2.725182	-1.543971	1.125447
S	3.434267	1.576212	1.737840
P	-2.349639	-0.042254	-0.021120
P	2.842715	0.525130	0.239236
O	-3.553755	0.949711	-0.363082
O	-1.805543	-0.376856	-1.482281
O	3.898704	-0.486465	-0.404584
O	2.419601	1.445785	-0.987774
C	0.169228	0.232707	1.615798
C	-4.462323	1.425390	0.653399
C	-2.198734	-1.567849	-2.199278
C	4.989183	-1.089191	0.319648
C	1.597866	1.065975	-2.111634
C	-5.804826	0.755091	0.511687
C	-3.623579	-1.508491	-2.690895
C	4.552561	-2.282537	1.131581
C	2.221441	0.031680	-3.016240
H	0.765084	0.868126	2.274333
H	-0.414658	-0.440401	2.244674
H	-4.048278	1.259489	1.650897
H	-4.539126	2.502267	0.504787
H	-1.500362	-1.625589	-3.032576
H	-2.035464	-2.440502	-1.563944
H	5.701341	-1.382511	-0.450428
H	5.467033	-0.335768	0.948671
H	0.626211	0.730854	-1.748000
H	1.442122	1.998964	-2.651313
H	-6.225712	0.910333	-0.482181
H	-5.741515	-0.316113	0.702724
H	-6.497023	1.184311	1.237174
H	-3.813282	-2.379306	-3.320238
H	-4.345066	-1.534541	-1.873509
H	-3.806293	-0.616868	-3.291291
H	5.437091	-2.761598	1.553636
H	3.902749	-2.000970	1.960327
H	4.036542	-3.020349	0.516320
H	1.590962	-0.066989	-3.901241
H	3.216156	0.327344	-3.349828
H	2.283110	-0.952704	-2.553266

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	1.811013
S1	P5	2.092872
S2	C11	1.811065
S2	P6	2.104283
S3	P5	1.926344
S4	P6	1.923674
P5	O7	1.597131
P5	O8	1.594676
P6	O10	1.591284
P6	O9	1.597793
O7	C12	1.443953
O8	C13	1.444697
O9	C14	1.441158
O10	C15	1.443110
C11	H20	1.092003
C11	H21	1.090634
C12	C16	1.507215
C12	H22	1.092684
C12	H23	1.089793
C13	C17	1.508441
C13	H24	1.088780
C13	H25	1.091710
C14	H26	1.089139
C14	C18	1.507962
C14	H27	1.091630
C15	H28	1.090252
C15	C19	1.508948
C15	H29	1.089026
C16	H31	1.089946
C16	H32	1.090733
C16	H30	1.090421
C17	H34	1.090570
C17	H35	1.090345
C17	H33	1.091045
C18	H36	1.090882
C18	H37	1.090117
C18	H38	1.090499
C19	H39	1.091085
C19	H40	1.090026
C19	H41	1.089569

Solvation input


CPCM Dielectric	-0.02110123Eh
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	-2932.92688435	Eh
Nuclear Repulsion	2696.58178683	Eh
Electronic Energy	-5629.50867118	Eh
One Electron Energy	-9415.84515595	Eh
Two Electron Energy	3786.33648477	Eh
Potential Energy	-5858.66140106	Eh
Kinetic Energy	2925.73451671	Eh
Virial Ratio	2.00245831
Dispersion correction	-0.022553959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.60854	8.61627	-0.99227
y	-10.46698	9.48347	-0.98351
z	-14.31621	12.79452	-1.52169
μ [Debye]			5.25079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92688435	Eh
Final Single Point Energy	-2932.94943831
CPCM Dielectric	-0.02110123	Eh
Nuclear Repulsion	2696.58178683	Eh
Dispersion correction	-0.022553959	Eh

Report data

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