Ethion_CONF7_gas

Title:	Ethion_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384170
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_CONF7_gas
S	-0.444772	-1.547964	0.834195
S	0.277145	1.441068	1.090202
S	-3.438750	0.078086	1.007169
S	3.202632	-0.304441	1.076441
P	-2.196739	-0.888606	-0.098593
P	2.022897	0.857118	0.096692
O	-1.626472	-0.135803	-1.380088
O	-2.714779	-2.266167	-0.734987
O	1.461453	0.321449	-1.293011
O	2.599668	2.290450	-0.328924
C	-0.120994	-0.125657	1.910152
C	-2.320596	0.918801	-2.057616
C	-3.746443	-3.053719	-0.129304
C	2.026024	-0.790490	-1.994361
C	3.647769	2.939745	0.401610
C	-1.302757	1.847373	-2.674379
C	-3.270989	-3.806824	1.092681
C	3.286485	-0.408139	-2.736200
C	3.189589	3.487146	1.734175
H	-0.998415	0.075411	2.524697
H	0.710699	-0.425219	2.547524
H	-2.964413	0.475631	-2.821289
H	-2.957335	1.456277	-1.351397
H	-4.594416	-2.412289	0.121153
H	-4.063450	-3.743204	-0.911177
H	2.215508	-1.607167	-1.294785
H	1.241924	-1.110571	-2.678979
H	4.479129	2.244496	0.539057
H	3.983759	3.742621	-0.253697
H	-1.820212	2.635551	-3.221817
H	-0.681960	2.310825	-1.910058
H	-0.650871	1.323959	-3.372493
H	-3.019285	-3.130130	1.908511
H	-4.067216	-4.465244	1.441042
H	-2.398143	-4.420363	0.871717
H	3.114091	0.433373	-3.406429
H	4.087957	-0.146085	-2.045307
H	3.630363	-1.252288	-3.334753
H	2.921327	2.689261	2.425695
H	4.002672	4.056701	2.185505
H	2.333108	4.151203	1.623364

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	1.812587
S1	P5	2.091467
S2	C11	1.812584
S2	P6	2.091820
S3	P5	1.923485
S4	P6	1.923773
P5	O7	1.591900
P5	O8	1.603445
P6	O10	1.602577
P6	O9	1.591677
O7	C12	1.432844
O8	C13	1.432278
O9	C14	1.430748
O10	C15	1.433101
C11	H21	1.089814
C11	H20	1.089936
C12	H23	1.092274
C12	C16	1.509516
C12	H22	1.092747
C13	H24	1.092346
C13	H25	1.089591
C13	C17	1.512108
C14	H26	1.091912
C14	C18	1.511714
C14	H27	1.089021
C15	H29	1.089462
C15	H28	1.092439
C15	C19	1.511723
C16	H32	1.089165
C16	H30	1.090263
C16	H31	1.088285
C17	H33	1.089426
C17	H34	1.090344
C17	H35	1.089548
C18	H37	1.090121
C18	H38	1.090461
C18	H36	1.089527
C19	H40	1.090502
C19	H41	1.089408
C19	H39	1.089397

Total SCF energy

	Value	Units
Total Energy	-2932.90288211	Eh
Nuclear Repulsion	2780.87062268	Eh
Electronic Energy	-5713.77350479	Eh
One Electron Energy	-9584.25987062	Eh
Two Electron Energy	3870.48636584	Eh
Potential Energy	-5858.73550783	Eh
Kinetic Energy	2925.83262572	Eh
Virial Ratio	2.00241649
Dispersion correction	-0.023705506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46728	-4.37762	0.08966
y	2.41712	-2.39042	0.02670
z	-10.16773	9.41400	-0.75372
μ [Debye]			1.93050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90288211	Eh
Final Single Point Energy	-2932.92658761
Nuclear Repulsion	2780.87062268	Eh
Dispersion correction	-0.023705506	Eh

Report data

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