Ethion_CONF93_water

Title:	Ethion_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384053
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_CONF93_water
S	-2.075162	1.788659	-0.204454
S	0.759061	1.493937	-1.263257
S	-1.254916	-0.714429	1.967035
S	2.645862	0.909078	1.535268
P	-2.208001	-0.214890	0.370892
P	2.141499	0.316524	-0.226698
O	-3.797406	-0.400522	0.388650
O	-1.798103	-0.960578	-0.979657
O	1.509734	-1.146187	-0.337278
O	3.304534	0.232569	-1.325736
C	-0.316417	2.116050	0.068174
C	-4.576463	-0.385906	1.604070
C	-1.662233	-2.399883	-1.023558
C	1.902482	-2.207477	0.560741
C	4.472972	1.079142	-1.296509
C	-4.678630	0.987145	2.219978
C	-1.002657	-2.769545	-2.326098
C	3.339247	-2.633122	0.380707
C	4.182298	2.508765	-1.679633
H	-0.222089	3.200901	0.094919
H	0.003366	1.732379	1.039024
H	-5.556729	-0.750591	1.303665
H	-4.152349	-1.101714	2.310308
H	-1.066477	-2.737365	-0.173325
H	-2.652631	-2.851688	-0.942631
H	1.708048	-1.892451	1.586733
H	1.223157	-3.024886	0.325909
H	4.929314	1.025654	-0.306626
H	5.158033	0.620409	-2.006559
H	-5.074511	1.717834	1.514958
H	-5.361447	0.937505	3.068216
H	-3.717603	1.342782	2.591466
H	-0.892061	-3.852815	-2.370847
H	-1.600464	-2.459674	-3.183150
H	-0.010509	-2.327583	-2.414558
H	4.041359	-1.850623	0.670234
H	3.529450	-3.493639	1.022691
H	3.547382	-2.930396	-0.646775
H	3.700144	2.575977	-2.654562
H	3.556102	3.013268	-0.944156
H	5.126737	3.050329	-1.735454

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	1.809612
S1	P5	2.088750
S2	P6	2.090907
S2	C11	1.821095
S3	P5	1.924989
S4	P6	1.926143
P5	O7	1.600307
P5	O8	1.596261
P6	O10	1.602368
P6	O9	1.597147
O7	C12	1.443741
O8	C13	1.446370
O9	C14	1.444654
O10	C15	1.443187
C11	H20	1.089273
C11	H21	1.091794
C12	C16	1.508327
C12	H22	1.088191
C12	H23	1.091341
C13	H25	1.091588
C13	C17	1.506088
C13	H24	1.091657
C14	C18	1.509265
C14	H26	1.090736
C14	H27	1.088479
C15	H29	1.088079
C15	C19	1.508343
C15	H28	1.091319
C16	H30	1.089808
C16	H31	1.090051
C16	H32	1.089979
C17	H35	1.089731
C17	H34	1.089923
C17	H33	1.089820
C18	H37	1.090326
C18	H36	1.090455
C18	H38	1.089684
C19	H39	1.089714
C19	H41	1.090125
C19	H40	1.089757

Solvation input


CPCM Dielectric	-0.02531407Eh
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	-2932.91086659	Eh
Nuclear Repulsion	2771.08131850	Eh
Electronic Energy	-5703.99218509	Eh
One Electron Energy	-9566.20996985	Eh
Two Electron Energy	3862.21778476	Eh
Potential Energy	-5858.67316672	Eh
Kinetic Energy	2925.76230013	Eh
Virial Ratio	2.00244332
Dispersion correction	-0.024668046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.19061	-5.35871	-0.16810
y	-10.81357	10.03462	-0.77896
z	-2.63412	2.12658	-0.50754
μ [Debye]			2.40146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91086659	Eh
Final Single Point Energy	-2932.93553463
CPCM Dielectric	-0.02531407	Eh
Nuclear Repulsion	2771.0813185	Eh
Dispersion correction	-0.024668046	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License