Ethion_CONF89_gas

Title:	Ethion_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384165
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_CONF89_gas
S	-0.862708	1.182176	1.053140
S	0.964479	-1.287120	0.901437
S	-2.824663	-1.592285	1.057630
S	3.030566	1.432987	0.954775
P	-2.241765	-0.052574	0.063561
P	2.326058	-0.032611	-0.074103
O	-3.344939	1.037534	-0.332414
O	-1.611043	-0.301721	-1.375266
O	3.396055	-1.102507	-0.609395
O	1.535653	0.320064	-1.411426
C	0.098396	-0.072550	1.932675
C	-4.281842	1.527199	0.633031
C	-1.426366	-1.604811	-1.943381
C	4.620305	-1.372743	0.084145
C	1.887703	1.448494	-2.229209
C	-5.461280	2.111018	-0.106452
C	-2.665043	-2.062093	-2.678138
C	4.421311	-2.174203	1.350826
C	0.879099	2.557715	-2.055081
H	0.819771	0.473291	2.540306
H	-0.558863	-0.656385	2.576583
H	-4.599920	0.711330	1.287506
H	-3.793875	2.283201	1.254103
H	-0.575147	-1.500772	-2.614327
H	-1.150580	-2.316905	-1.163782
H	5.227191	-1.925274	-0.632513
H	5.128047	-0.430738	0.303877
H	2.893536	1.801285	-1.988914
H	1.900573	1.078679	-3.254960
H	-5.968577	1.351611	-0.700445
H	-6.177912	2.513253	0.609615
H	-5.157163	2.920969	-0.768633
H	-2.963518	-1.345553	-3.442751
H	-2.469322	-3.016616	-3.167992
H	-3.497877	-2.206713	-1.990430
H	3.872401	-3.096169	1.161951
H	5.395399	-2.439465	1.762934
H	3.885559	-1.603331	2.108347
H	1.103776	3.368078	-2.749638
H	-0.131388	2.203763	-2.255014
H	0.910124	2.955301	-1.042068

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	P5	2.098969
S1	C11	1.808768
S2	P6	2.092694
S2	C11	1.813486
S3	P5	1.923188
S4	P6	1.924292
P5	O7	1.600664
P5	O8	1.590631
P6	O10	1.592970
P6	O9	1.605026
O7	C12	1.431657
O8	C13	1.433494
O9	C14	1.432764
O10	C15	1.437380
C11	H20	1.089743
C11	H21	1.089711
C12	H23	1.093335
C12	H22	1.093231
C12	C16	1.509554
C13	H25	1.091288
C13	C17	1.511058
C13	H24	1.088837
C14	H27	1.092455
C14	H26	1.089587
C14	C18	1.512090
C15	H28	1.092659
C15	H29	1.090456
C15	C19	1.509296
C16	H31	1.090003
C16	H32	1.089491
C16	H30	1.089439
C17	H34	1.090586
C17	H33	1.089564
C17	H35	1.089711
C18	H36	1.089494
C18	H37	1.090433
C18	H38	1.089387
C19	H40	1.089192
C19	H39	1.090677
C19	H41	1.088684

Total SCF energy

	Value	Units
Total Energy	-2932.90421618	Eh
Nuclear Repulsion	2767.67954145	Eh
Electronic Energy	-5700.58375763	Eh
One Electron Energy	-9557.78845200	Eh
Two Electron Energy	3857.20469437	Eh
Potential Energy	-5858.72003042	Eh
Kinetic Energy	2925.81581424	Eh
Virial Ratio	2.00242271
Dispersion correction	-0.023106447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.79488	4.96507	0.17018
y	1.45057	-1.40625	0.04432
z	-11.31773	10.67616	-0.64157
μ [Debye]			1.69088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90421618	Eh
Final Single Point Energy	-2932.92732263
Nuclear Repulsion	2767.67954145	Eh
Dispersion correction	-0.023106447	Eh

Report data

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