Ethion_CONF152_water

Title:	Ethion_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384102
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_CONF152_water
S	-1.963720	0.286438	-1.630659
S	0.311172	1.941190	-0.561299
S	-0.837621	-2.775264	-0.598925
S	2.612918	2.202302	1.766802
P	-1.934419	-1.250626	-0.197926
P	1.994335	1.098063	0.314811
O	-1.548977	-0.598069	1.202017
O	-3.513516	-1.475353	-0.086619
O	1.469680	-0.367554	0.640441
O	3.059165	0.793383	-0.842706
C	-0.207861	0.693432	-1.794195
C	-2.222400	0.543022	1.777799
C	-4.212448	-2.562412	-0.731318
C	2.278086	-1.315634	1.375722
C	4.125929	1.700549	-1.184929
C	-1.362509	1.086661	2.887993
C	-4.387352	-2.337850	-2.211930
C	1.699050	-1.523356	2.750931
C	3.639428	2.940400	-1.893479
H	0.401701	-0.208885	-1.749476
H	-0.089235	1.124376	-2.786818
H	-2.386171	1.301412	1.009436
H	-3.194358	0.223293	2.156150
H	-3.684938	-3.496657	-0.533781
H	-5.175967	-2.606132	-0.227251
H	2.263507	-2.235532	0.793559
H	3.314265	-0.976284	1.436781
H	4.680196	1.958111	-0.280829
H	4.784121	1.119449	-1.828291
H	-1.200341	0.346445	3.671586
H	-0.394169	1.427690	2.521213
H	-1.869470	1.940919	3.336977
H	-4.892338	-1.394606	-2.419863
H	-3.435949	-2.351096	-2.743984
H	-5.002238	-3.141758	-2.617534
H	1.722947	-0.603699	3.335418
H	0.671466	-1.882950	2.701178
H	2.289922	-2.272620	3.278290
H	3.053409	2.696428	-2.779369
H	3.040636	3.578123	-1.243304
H	4.505261	3.520010	-2.214770

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	1.809815
S1	P5	2.101463
S2	P6	2.076408
S2	C11	1.829297
S3	P5	1.920491
S4	P6	1.926205
P5	O7	1.591929
P5	O8	1.598887
P6	O9	1.590387
P6	O10	1.602042
O7	C12	1.444684
O8	C13	1.444244
O9	C14	1.446725
O10	C15	1.441545
C11	H21	1.088616
C11	H20	1.089836
C12	H23	1.090907
C12	H22	1.091951
C12	C16	1.505818
C13	C17	1.507724
C13	H25	1.088285
C13	H24	1.090918
C14	H27	1.092041
C14	H26	1.088733
C14	C18	1.506529
C15	H28	1.091305
C15	C19	1.508627
C15	H29	1.088489
C16	H30	1.090062
C16	H32	1.090116
C16	H31	1.090188
C17	H34	1.090149
C17	H33	1.089934
C17	H35	1.090352
C18	H36	1.089938
C18	H37	1.089822
C18	H38	1.090245
C19	H40	1.089940
C19	H41	1.090341
C19	H39	1.089836

Solvation input


CPCM Dielectric	-0.02541855Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.91238793	Eh
Nuclear Repulsion	2773.24696048	Eh
Electronic Energy	-5706.15934842	Eh
One Electron Energy	-9570.04221188	Eh
Two Electron Energy	3863.88286346	Eh
Potential Energy	-5858.66443070	Eh
Kinetic Energy	2925.75204277	Eh
Virial Ratio	2.00244735
Dispersion correction	-0.025925562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08029	-0.47858	-0.55887
y	-2.27363	2.17459	-0.09904
z	2.58168	-3.76129	-1.17961
μ [Debye]			3.32734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91238793	Eh
Final Single Point Energy	-2932.9383135
CPCM Dielectric	-0.02541855	Eh
Nuclear Repulsion	2773.24696048	Eh
Dispersion correction	-0.025925562	Eh

Report data

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