Ethion_CONF138_water

Title:	Ethion_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384105
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_water
S	-0.213390	-1.042392	1.670469
S	0.389506	1.775270	0.587518
S	-3.270407	0.383824	1.146933
S	3.414906	0.366558	1.246691
P	-1.981940	-0.917842	0.552674
P	2.168359	0.922394	-0.111111
O	-1.551167	-0.815386	-0.983912
O	-2.352348	-2.465902	0.692386
O	1.616395	-0.197925	-1.102363
O	2.665709	2.041116	-1.141388
C	0.067392	0.709937	2.017247
C	-1.766846	0.315765	-1.850736
C	-3.716547	-2.935408	0.593051
C	2.392107	-1.345712	-1.511714
C	3.617655	3.066176	-0.783883
C	-2.595967	-0.102989	-3.038196
C	-4.309806	-2.749241	-0.781207
C	1.442153	-2.450862	-1.893873
C	3.032775	4.128265	0.113687
H	-0.802038	1.137803	2.516512
H	0.910452	0.746910	2.707205
H	-2.252887	1.122222	-1.300688
H	-0.785145	0.667225	-2.163530
H	-3.658844	-3.990110	0.853720
H	-4.319132	-2.433180	1.351953
H	3.022510	-1.054189	-2.352985
H	3.041466	-1.659326	-0.692654
H	4.489100	2.599274	-0.321708
H	3.929617	3.492148	-1.735550
H	-2.135484	-0.928774	-3.581064
H	-3.604158	-0.394858	-2.745284
H	-2.677627	0.740899	-3.724016
H	-4.475478	-1.698266	-1.017264
H	-3.682875	-3.190521	-1.555639
H	-5.279634	-3.246559	-0.811797
H	2.021933	-3.306429	-2.239981
H	0.843235	-2.774498	-1.042826
H	0.773718	-2.152127	-2.701530
H	2.794417	3.744601	1.105511
H	3.769768	4.922442	0.236352
H	2.134497	4.571298	-0.316067

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	1.808245
S1	P5	2.095888
S2	C11	1.811855
S2	P6	2.092797
S3	P5	1.925519
S4	P6	1.925217
P5	O7	1.599112
P5	O8	1.597877
P6	O10	1.600115
P6	O9	1.594478
O7	C12	1.441320
O8	C13	1.446147
O9	C14	1.444546
O10	C15	1.443869
C11	H21	1.090027
C11	H20	1.090066
C12	H22	1.090487
C12	C16	1.507600
C12	H23	1.088623
C13	H25	1.091455
C13	H24	1.087968
C13	C17	1.508376
C14	H26	1.090931
C14	C18	1.506590
C14	H27	1.091275
C15	H29	1.088321
C15	H28	1.091338
C15	C19	1.508559
C16	H32	1.090488
C16	H31	1.089694
C16	H30	1.090262
C17	H34	1.089732
C17	H33	1.089825
C17	H35	1.090334
C18	H36	1.089922
C18	H38	1.090118
C18	H37	1.089828
C19	H41	1.089895
C19	H40	1.090377
C19	H39	1.089829

Solvation input


CPCM Dielectric	-0.02337333Eh
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	-2932.91097010	Eh
Nuclear Repulsion	2777.69368452	Eh
Electronic Energy	-5710.60465462	Eh
One Electron Energy	-9578.93379851	Eh
Two Electron Energy	3868.32914389	Eh
Potential Energy	-5858.68894915	Eh
Kinetic Energy	2925.77797906	Eh
Virial Ratio	2.00243798
Dispersion correction	-0.024416386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.45478	5.44851	-0.00627
y	-3.21555	3.26454	0.04900
z	-19.71443	18.05161	-1.66281
μ [Debye]			4.22840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9109701	Eh
Final Single Point Energy	-2932.93538648
CPCM Dielectric	-0.02337333	Eh
Nuclear Repulsion	2777.69368452	Eh
Dispersion correction	-0.024416386	Eh

Report data

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