Ethion_CONF3_gas

Title:	Ethion_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384180
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_CONF3_gas
S	-0.432773	-1.544416	0.900763
S	0.319892	1.444739	1.064931
S	-3.364342	0.206367	0.896511
S	3.244849	-0.295230	1.123108
P	-2.135533	-0.877507	-0.110755
P	2.061671	0.815397	0.091542
O	-1.497621	-0.237573	-1.420155
O	-2.711360	-2.262472	-0.681207
O	1.504254	0.215321	-1.273038
O	2.635046	2.225384	-0.409422
C	-0.098029	-0.089885	1.932134
C	-2.239110	0.648410	-2.273572
C	-3.787555	-2.967039	-0.052025
C	2.038719	-0.959226	-1.892139
C	3.669616	2.925480	0.292080
C	-1.717096	2.058361	-2.137425
C	-3.364751	-3.676668	1.214511
C	3.314578	-0.666409	-2.647922
C	3.171868	3.603678	1.548312
H	-0.976534	0.140561	2.534455
H	0.725971	-0.380454	2.583634
H	-2.106481	0.270089	-3.287755
H	-3.305823	0.609792	-2.039701
H	-4.606576	-2.273470	0.151955
H	-4.127686	-3.680789	-0.801798
H	2.199947	-1.731546	-1.137381
H	1.249209	-1.302785	-2.558712
H	4.483385	2.234799	0.525180
H	4.042423	3.657658	-0.423341
H	-1.900074	2.442750	-1.135352
H	-0.646427	2.101050	-2.332703
H	-2.223489	2.707475	-2.852699
H	-3.090883	-2.970327	1.997461
H	-4.196481	-4.276489	1.585081
H	-2.520036	-4.341893	1.038927
H	3.638284	-1.560775	-3.181355
H	3.171734	0.128946	-3.378726
H	4.117735	-0.378262	-1.969704
H	2.331771	4.265595	1.340695
H	2.862251	2.878517	2.300071
H	3.976442	4.202464	1.976237

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	1.814233
S1	P5	2.089815
S2	C11	1.811566
S2	P6	2.092212
S3	P5	1.923367
S4	P6	1.922896
P5	O7	1.590904
P5	O8	1.604718
P6	O10	1.602432
P6	O9	1.591504
O7	C12	1.436347
O8	C13	1.431950
O9	C14	1.431258
O10	C15	1.432681
C11	H21	1.089889
C11	H20	1.089801
C12	C16	1.509635
C12	H22	1.090543
C12	H23	1.092732
C13	H24	1.092447
C13	H25	1.089627
C13	C17	1.512101
C14	H26	1.091848
C14	C18	1.511544
C14	H27	1.088889
C15	H29	1.089448
C15	H28	1.092518
C15	C19	1.511894
C16	H30	1.088754
C16	H31	1.089168
C16	H32	1.090596
C17	H33	1.089464
C17	H34	1.090359
C17	H35	1.089448
C18	H38	1.089986
C18	H36	1.090517
C18	H37	1.089527
C19	H41	1.090415
C19	H39	1.089496
C19	H40	1.089432

Total SCF energy

	Value	Units
Total Energy	-2932.90245886	Eh
Nuclear Repulsion	2786.74116648	Eh
Electronic Energy	-5719.64362534	Eh
One Electron Energy	-9596.05822097	Eh
Two Electron Energy	3876.41459562	Eh
Potential Energy	-5858.74159307	Eh
Kinetic Energy	2925.83913421	Eh
Virial Ratio	2.00241412
Dispersion correction	-0.023823942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.77635	-2.79112	-0.01477
y	2.41941	-2.47628	-0.05687
z	-9.11205	8.36393	-0.74812
μ [Debye]			1.90742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90245886	Eh
Final Single Point Energy	-2932.9262828
Nuclear Repulsion	2786.74116648	Eh
Dispersion correction	-0.023823942	Eh

Report data

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