Ethion_CONF22_gas

Title:	Ethion_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384192
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_CONF22_gas
S	-0.719559	-1.386571	0.616777
S	0.398005	1.468329	0.813013
S	-3.674423	0.120371	1.411932
S	3.177753	-0.501453	1.097843
P	-2.604158	-0.656948	0.028074
P	2.183388	0.739448	0.014727
O	-2.365622	0.343507	-1.184560
O	-3.143675	-1.985710	-0.692844
O	1.722249	0.205315	-1.420805
O	2.910013	2.115329	-0.369566
C	-0.177614	-0.021344	1.671976
C	-1.612619	0.024534	-2.360378
C	-4.119913	-2.841659	-0.083324
C	2.465110	-0.797109	-2.127339
C	3.923716	2.704411	0.456002
C	-1.177524	1.317574	-3.004669
C	-3.548513	-3.670465	1.045028
C	3.796007	-0.292112	-2.636150
C	3.371851	3.323767	1.719584
H	-1.002512	0.296914	2.311653
H	0.627137	-0.414242	2.293480
H	-0.741868	-0.579569	-2.096325
H	-2.242954	-0.561230	-3.033225
H	-4.959659	-2.239262	0.270138
H	-4.477074	-3.477025	-0.893261
H	2.599102	-1.668482	-1.482558
H	1.817049	-1.086355	-2.954406
H	4.678838	1.952013	0.695565
H	4.388362	3.460387	-0.176117
H	-0.621133	1.101310	-3.916932
H	-2.032759	1.937728	-3.271463
H	-0.528651	1.884527	-2.339713
H	-4.310815	-4.362586	1.404081
H	-2.688185	-4.254804	0.719913
H	-3.245852	-3.045844	1.884838
H	3.677735	0.609070	-3.236380
H	4.483686	-0.079890	-1.817682
H	4.258185	-1.057251	-3.260865
H	2.585419	4.045862	1.503197
H	2.972191	2.569281	2.396171
H	4.174654	3.844994	2.242273

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	1.808589
S1	P5	2.104907
S2	C11	1.813362
S2	P6	2.087132
S3	P5	1.914355
S4	P6	1.923990
P5	O8	1.605120
P5	O7	1.590060
P6	O10	1.602721
P6	O9	1.599593
O7	C12	1.432238
O8	C13	1.434296
O9	C14	1.433836
O10	C15	1.433937
C11	H21	1.090073
C11	H20	1.091298
C12	H22	1.092187
C12	C16	1.508765
C12	H23	1.092321
C13	H24	1.092241
C13	H25	1.089611
C13	C17	1.512149
C14	H27	1.089810
C14	C18	1.511687
C14	H26	1.092240
C15	H29	1.089482
C15	H28	1.092567
C15	C19	1.511554
C16	H30	1.090213
C16	H31	1.089586
C16	H32	1.088411
C17	H35	1.089512
C17	H33	1.090438
C17	H34	1.089640
C18	H37	1.089876
C18	H36	1.089217
C18	H38	1.090557
C19	H41	1.090584
C19	H39	1.089367
C19	H40	1.089379

Total SCF energy

	Value	Units
Total Energy	-2932.90452802	Eh
Nuclear Repulsion	2740.52076125	Eh
Electronic Energy	-5673.42528927	Eh
One Electron Energy	-9503.09670407	Eh
Two Electron Energy	3829.67141480	Eh
Potential Energy	-5858.71881766	Eh
Kinetic Energy	2925.81428964	Eh
Virial Ratio	2.00242334
Dispersion correction	-0.023531245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.64269	-8.79828	0.84440
y	-1.09276	0.73129	-0.36147
z	-11.79399	10.72326	-1.07073
μ [Debye]			3.58577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90452802	Eh
Final Single Point Energy	-2932.92805926
Nuclear Repulsion	2740.52076125	Eh
Dispersion correction	-0.023531245	Eh

Report data

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