Ethion_CONF175_gas

Title:	Ethion_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384199
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_CONF175_gas
S	-0.237161	-1.722659	0.827678
S	0.293469	1.246234	1.413971
S	-3.259556	-0.248696	1.262036
S	3.364552	-0.222511	1.149585
P	-2.030179	-1.014118	-0.001357
P	2.096015	0.992097	0.366969
O	-1.595694	-0.106503	-1.235280
O	-2.469599	-2.331437	-0.795279
O	1.716806	0.710208	-1.161392
O	2.468917	2.544801	0.316497
C	0.066519	-0.428714	2.057814
C	-1.992008	1.264073	-1.394024
C	-3.180193	-3.383835	-0.126296
C	1.818671	-0.566865	-1.807236
C	3.826849	2.994271	0.222239
C	-3.297257	1.373021	-2.144988
C	-4.659601	-3.296284	-0.420379
C	2.805329	-0.484675	-2.947489
C	4.450735	2.713603	-1.126060
H	-0.780693	-0.366755	2.740641
H	0.956161	-0.737459	2.606901
H	-2.062082	1.747565	-0.418847
H	-1.172422	1.731899	-1.937702
H	-2.755817	-4.315018	-0.501951
H	-2.997969	-3.349998	0.951327
H	2.124768	-1.331563	-1.091479
H	0.819925	-0.820605	-2.160462
H	3.775691	4.065703	0.411122
H	4.414901	2.537296	1.021641
H	-3.539156	2.424600	-2.302991
H	-3.242358	0.889669	-3.119942
H	-4.113494	0.926195	-1.577934
H	-5.083133	-2.376629	-0.019515
H	-4.851961	-3.332645	-1.492061
H	-5.176738	-4.137044	0.043210
H	3.815995	-0.297677	-2.584217
H	2.815631	-1.431610	-3.488133
H	2.538827	0.300947	-3.654751
H	4.599934	1.646051	-1.283874
H	3.839614	3.104081	-1.938843
H	5.429061	3.192397	-1.177203

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	1.811008
S1	P5	2.098629
S2	C11	1.808726
S2	P6	2.099993
S3	P5	1.921822
S4	P6	1.922745
P5	O8	1.599604
P5	O7	1.592202
P6	O10	1.597652
P6	O9	1.599734
O7	C12	1.435529
O8	C13	1.435278
O9	C14	1.434715
O10	C15	1.433488
C11	H21	1.090084
C11	H20	1.089890
C12	H22	1.090709
C12	H23	1.089113
C12	C16	1.509799
C13	H24	1.090098
C13	C17	1.510893
C13	H25	1.093445
C14	H26	1.091222
C14	C18	1.510108
C14	H27	1.089333
C15	H28	1.089156
C15	H29	1.092554
C15	C19	1.511925
C16	H32	1.089700
C16	H31	1.089577
C16	H30	1.090550
C17	H33	1.088961
C17	H34	1.089416
C17	H35	1.090515
C18	H36	1.090129
C18	H37	1.090453
C18	H38	1.090158
C19	H39	1.089419
C19	H40	1.089292
C19	H41	1.090404

Total SCF energy

	Value	Units
Total Energy	-2932.90324413	Eh
Nuclear Repulsion	2762.17285700	Eh
Electronic Energy	-5695.07610113	Eh
One Electron Energy	-9546.50570280	Eh
Two Electron Energy	3851.42960167	Eh
Potential Energy	-5858.72463491	Eh
Kinetic Energy	2925.82139078	Eh
Virial Ratio	2.00242047
Dispersion correction	-0.023574040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98754	1.05043	0.06289
y	0.89206	-0.89041	0.00165
z	-20.23304	19.23117	-1.00187
μ [Debye]			2.55156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90324413	Eh
Final Single Point Energy	-2932.92681817
Nuclear Repulsion	2762.172857	Eh
Dispersion correction	-0.023574040	Eh

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