Ethion_CONF55_gas

Title:	Ethion_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384175
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_CONF55_gas
S	-0.350511	-1.091502	1.456889
S	0.405993	1.764156	0.549908
S	-3.280001	0.544279	0.831371
S	3.310918	0.165389	1.315125
P	-2.108043	-0.895737	0.325230
P	2.166900	0.826993	-0.081544
O	-1.676061	-0.927772	-1.214643
O	-2.609152	-2.397652	0.541187
O	1.627150	-0.228225	-1.150273
O	2.771474	1.958234	-1.040974
C	-0.054137	0.637584	1.895581
C	-1.654984	0.230207	-2.062154
C	-3.992547	-2.757729	0.444876
C	2.194799	-1.535864	-1.303023
C	3.777138	2.880694	-0.601994
C	-2.885938	0.273350	-2.936742
C	-4.510633	-2.740754	-0.975638
C	3.501594	-1.500811	-2.061711
C	3.232217	3.961963	0.303890
H	-0.951093	1.064746	2.344013
H	0.746305	0.614251	2.634800
H	-1.575614	1.140334	-1.466565
H	-0.744952	0.146019	-2.654436
H	-4.045188	-3.761485	0.864380
H	-4.584671	-2.094709	1.080484
H	2.323544	-1.994138	-0.320600
H	1.436250	-2.103400	-1.840051
H	4.581356	2.332666	-0.105684
H	4.177018	3.309884	-1.520107
H	-3.000586	-0.643736	-3.514597
H	-3.784061	0.429037	-2.339775
H	-2.805281	1.104070	-3.638742
H	-4.566128	-1.728223	-1.372998
H	-3.883803	-3.338565	-1.636006
H	-5.518212	-3.157065	-0.996295
H	3.850885	-2.519104	-2.235441
H	3.388587	-1.013078	-3.029539
H	4.273973	-0.979947	-1.495880
H	4.018234	4.690315	0.505561
H	2.396347	4.487976	-0.156398
H	2.900655	3.558539	1.259884

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	1.808321
S1	P5	2.099499
S2	C11	1.814310
S2	P6	2.092319
S3	P5	1.924399
S4	P6	1.922806
P5	O7	1.599639
P5	O8	1.597966
P6	O10	1.601787
P6	O9	1.595931
O7	C12	1.435143
O8	C13	1.432729
O9	C14	1.433694
O10	C15	1.433526
C11	H21	1.089815
C11	H20	1.089995
C12	H22	1.090576
C12	H23	1.089056
C12	C16	1.510633
C13	H25	1.092796
C13	H24	1.089165
C13	C17	1.512138
C14	H26	1.091671
C14	C18	1.511473
C14	H27	1.088987
C15	H28	1.092440
C15	H29	1.089513
C15	C19	1.512186
C16	H31	1.089602
C16	H32	1.090599
C16	H30	1.090003
C17	H34	1.089211
C17	H33	1.089125
C17	H35	1.090393
C18	H38	1.089969
C18	H36	1.090462
C18	H37	1.089654
C19	H39	1.090408
C19	H41	1.089316
C19	H40	1.089602

Total SCF energy

	Value	Units
Total Energy	-2932.90245136	Eh
Nuclear Repulsion	2766.22781051	Eh
Electronic Energy	-5699.13026187	Eh
One Electron Energy	-9554.75143957	Eh
Two Electron Energy	3855.62117770	Eh
Potential Energy	-5858.72134678	Eh
Kinetic Energy	2925.81889542	Eh
Virial Ratio	2.00242105
Dispersion correction	-0.023786489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35081	1.42995	0.07914
y	-0.89806	0.80024	-0.09782
z	-18.18622	17.12271	-1.06351
μ [Debye]			2.72207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90245136	Eh
Final Single Point Energy	-2932.92623785
Nuclear Repulsion	2766.22781051	Eh
Dispersion correction	-0.023786489	Eh

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