Ethion_CONF192_gas

Title:	Ethion_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384196
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_CONF192_gas
S	-0.378286	-1.133739	1.259924
S	0.429876	1.802492	0.816298
S	-3.290471	0.620101	0.932587
S	3.229900	-0.092201	1.236296
P	-2.145952	-0.744382	0.207684
P	2.143635	0.909520	0.005295
O	-1.753757	-0.562678	-1.336195
O	-2.661664	-2.257031	0.217088
O	1.556545	0.125923	-1.254270
O	2.822505	2.171460	-0.709986
C	-0.056414	0.494377	1.974641
C	-1.782088	0.702696	-2.011816
C	-3.858002	-2.614517	-0.487185
C	2.005990	-1.179612	-1.639535
C	3.888063	2.912087	-0.099730
C	-3.085900	0.882813	-2.752847
C	-4.307035	-3.968958	0.004041
C	3.305968	-1.122670	-2.407784
C	3.441597	3.737458	1.086336
H	-0.947920	0.860999	2.483631
H	0.740661	0.337575	2.700744
H	-1.623190	1.516635	-1.303220
H	-0.931722	0.689975	-2.692322
H	-4.631465	-1.862459	-0.306479
H	-3.651246	-2.635980	-1.559732
H	2.101901	-1.810558	-0.753919
H	1.197846	-1.581245	-2.249306
H	4.684599	2.223829	0.191548
H	4.267769	3.551170	-0.895949
H	-3.258670	0.072931	-3.462025
H	-3.925414	0.929074	-2.060235
H	-3.063334	1.818014	-3.312989
H	-3.548330	-4.729679	-0.175118
H	-4.529833	-3.948473	1.069687
H	-5.212590	-4.266536	-0.524366
H	3.571481	-2.122376	-2.752174
H	3.226729	-0.475109	-3.280134
H	4.120570	-0.763601	-1.779103
H	4.275049	4.352351	1.426747
H	2.616589	4.400417	0.829085
H	3.132174	3.109319	1.920669

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	1.806982
S1	P5	2.093669
S2	C11	1.813671
S2	P6	2.095733
S3	P5	1.922816
S4	P6	1.923221
P5	O7	1.603245
P5	O8	1.598172
P6	O10	1.601557
P6	O9	1.595369
O7	C12	1.434726
O8	C13	1.433535
O9	C14	1.433475
O10	C15	1.434000
C11	H21	1.089560
C11	H20	1.090076
C12	H22	1.090804
C12	H23	1.089207
C12	C16	1.510462
C13	C17	1.509120
C13	H25	1.092504
C13	H24	1.093842
C14	H26	1.091608
C14	C18	1.511090
C14	H27	1.089140
C15	H29	1.089297
C15	H28	1.092251
C15	C19	1.512389
C16	H31	1.089328
C16	H32	1.090353
C16	H30	1.090271
C17	H34	1.088880
C17	H35	1.089861
C17	H33	1.089233
C18	H38	1.089838
C18	H36	1.090190
C18	H37	1.089316
C19	H39	1.090236
C19	H40	1.089188
C19	H41	1.089226

Total SCF energy

	Value	Units
Total Energy	-2932.90375626	Eh
Nuclear Repulsion	2755.43329683	Eh
Electronic Energy	-5688.33705310	Eh
One Electron Energy	-9533.14096141	Eh
Two Electron Energy	3844.80390831	Eh
Potential Energy	-5858.73032760	Eh
Kinetic Energy	2925.82657134	Eh
Virial Ratio	2.00241887
Dispersion correction	-0.023059912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92330	1.09099	0.16769
y	-2.11194	2.08550	-0.02644
z	-15.85740	14.70386	-1.15353
μ [Debye]			2.96363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90375626	Eh
Final Single Point Energy	-2932.92681617
Nuclear Repulsion	2755.43329683	Eh
Dispersion correction	-0.023059912	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License