Ethion_CONF101_water

Title:	Ethion_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384112
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_CONF101_water
S	-0.338897	-1.551417	1.027212
S	0.540627	1.404058	1.108789
S	-3.185308	0.314091	1.282992
S	3.379972	-0.458462	0.814320
P	-2.068030	-0.769315	0.151130
P	2.204052	0.822117	-0.015661
O	-1.469540	-0.074569	-1.153539
O	-2.724310	-2.089099	-0.470714
O	1.573709	0.430933	-1.425509
O	2.825772	2.254131	-0.371377
C	0.181838	-0.123057	2.014770
C	-2.130969	1.019316	-1.819970
C	-3.776417	-2.831920	0.183603
C	2.268082	-0.397024	-2.388780
C	3.599244	3.011650	0.581471
C	-3.368881	0.577222	-2.560406
C	-3.280903	-3.642569	1.353939
C	1.665909	-1.777762	-2.423137
C	4.524882	3.925034	-0.177381
H	-0.596261	0.136623	2.731979
H	1.064263	-0.447100	2.566427
H	-2.362329	1.797100	-1.090295
H	-1.383724	1.415424	-2.505010
H	-4.565407	-2.142153	0.488692
H	-4.178455	-3.477620	-0.594741
H	2.155616	0.109835	-3.346679
H	3.334057	-0.438740	-2.159125
H	2.912800	3.578980	1.212269
H	4.165368	2.332223	1.222203
H	-4.149038	0.228738	-1.882430
H	-3.772390	1.425436	-3.114441
H	-3.147209	-0.214829	-3.275189
H	-2.470348	-4.312274	1.066475
H	-2.940101	-3.013797	2.176763
H	-4.102782	-4.254859	1.726635
H	2.149407	-2.358432	-3.209616
H	1.811688	-2.299948	-1.477774
H	0.598395	-1.744090	-2.641359
H	5.235815	3.360106	-0.780261
H	3.975837	4.605151	-0.828653
H	5.091425	4.527689	0.532256

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	1.812911
S1	P5	2.090240
S2	C11	1.811522
S2	P6	2.090461
S3	P5	1.924368
S4	P6	1.926535
P5	O8	1.599757
P5	O7	1.594686
P6	O10	1.601166
P6	O9	1.593119
O7	C12	1.441597
O8	C13	1.444591
O9	C14	1.447604
O10	C15	1.442225
C11	H21	1.089956
C11	H20	1.089615
C12	H22	1.091284
C12	C16	1.508681
C12	H23	1.088373
C13	H24	1.091496
C13	H25	1.088293
C13	C17	1.507439
C14	H27	1.091231
C14	H26	1.089553
C14	C18	1.506728
C15	H29	1.092087
C15	H28	1.091318
C15	C19	1.505634
C16	H32	1.089678
C16	H31	1.090523
C16	H30	1.090751
C17	H34	1.090202
C17	H35	1.090544
C17	H33	1.090018
C18	H36	1.090641
C18	H38	1.090110
C18	H37	1.089789
C19	H41	1.089839
C19	H39	1.089970
C19	H40	1.090030

Solvation input


CPCM Dielectric	-0.02426003Eh
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	-2932.91276541	Eh
Nuclear Repulsion	2758.53907716	Eh
Electronic Energy	-5691.45184257	Eh
One Electron Energy	-9541.00787484	Eh
Two Electron Energy	3849.55603227	Eh
Potential Energy	-5858.69070870	Eh
Kinetic Energy	2925.77794329	Eh
Virial Ratio	2.00243861
Dispersion correction	-0.023001686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.97484	1.75908	-0.21576
y	-0.97585	1.13640	0.16055
z	-13.10139	12.22122	-0.88018
μ [Debye]			2.33934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91276541	Eh
Final Single Point Energy	-2932.93576709
CPCM Dielectric	-0.02426003	Eh
Nuclear Repulsion	2758.53907716	Eh
Dispersion correction	-0.023001686	Eh

Report data

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