Ethion_CONF246_water

Title:	Ethion_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384079
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_CONF246_water
S	-0.452378	-0.983794	-1.331123
S	0.983128	-0.062094	1.213684
S	-2.614025	-1.666773	1.199106
S	3.381669	2.152351	1.456947
P	-2.231696	-0.550104	-0.323389
P	2.754140	0.678159	0.393752
O	-2.116840	1.016010	-0.046243
O	-3.268093	-0.567356	-1.539772
O	3.722033	-0.582736	0.219240
O	2.476544	0.918661	-1.159449
C	0.596956	-1.426897	0.076475
C	-2.831839	1.666751	1.026672
C	-3.715292	-1.812730	-2.123233
C	4.612382	-1.029082	1.262449
C	2.164079	2.217190	-1.706276
C	-4.306711	1.792160	0.738432
C	-5.119441	-2.131225	-1.681887
C	3.901221	-1.673595	2.426610
C	0.757106	2.668345	-1.405118
H	0.097337	-2.192889	0.668284
H	1.503161	-1.871994	-0.332394
H	-2.654359	1.124829	1.956740
H	-2.362946	2.645286	1.111749
H	-3.662154	-1.671181	-3.201255
H	-3.032232	-2.624536	-1.864893
H	5.268210	-1.743582	0.768715
H	5.222225	-0.186824	1.594405
H	2.894089	2.942815	-1.344337
H	2.311445	2.102091	-2.778504
H	-4.488164	2.308024	-0.203859
H	-4.803751	0.822176	0.708198
H	-4.771638	2.374578	1.533809
H	-5.455111	-3.038239	-2.184854
H	-5.168242	-2.301866	-0.607465
H	-5.809692	-1.330062	-1.941606
H	3.237264	-2.474700	2.101962
H	4.651376	-2.107534	3.088104
H	3.324386	-0.956678	3.008689
H	0.581952	3.614935	-1.917376
H	0.022191	1.950091	-1.762250
H	0.597337	2.835026	-0.339922

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	2.090356
S1	C11	1.810739
S2	P6	2.087282
S2	C11	1.817982
S3	P5	1.926426
S4	P6	1.922867
P5	O7	1.594589
P5	O8	1.598125
P6	O10	1.596037
P6	O9	1.599102
O7	C12	1.444242
O8	C13	1.446157
O9	C14	1.442301
O10	C15	1.443202
C11	H20	1.089312
C11	H21	1.089262
C12	C16	1.507998
C12	H22	1.090965
C12	H23	1.088407
C13	C17	1.505941
C13	H24	1.088573
C13	H25	1.091943
C14	H27	1.091559
C14	H26	1.088299
C14	C18	1.508780
C15	H28	1.091076
C15	H29	1.088410
C15	C19	1.507916
C16	H32	1.089951
C16	H30	1.089474
C16	H31	1.090336
C17	H34	1.088982
C17	H35	1.088927
C17	H33	1.090103
C18	H37	1.090234
C18	H38	1.088818
C18	H36	1.089956
C19	H39	1.090468
C19	H41	1.089932
C19	H40	1.087903

Solvation input


CPCM Dielectric	-0.02470336Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.91254619	Eh
Nuclear Repulsion	2717.63740525	Eh
Electronic Energy	-5650.54995144	Eh
One Electron Energy	-9458.35981691	Eh
Two Electron Energy	3807.80986548	Eh
Potential Energy	-5858.70008737	Eh
Kinetic Energy	2925.78754118	Eh
Virial Ratio	2.00243524
Dispersion correction	-0.023256958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.74931	12.17490	-0.57441
y	0.02030	-0.84715	-0.82685
z	-3.19227	1.98793	-1.20434
μ [Debye]			3.98993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91254619	Eh
Final Single Point Energy	-2932.93580314
CPCM Dielectric	-0.02470336	Eh
Nuclear Repulsion	2717.63740525	Eh
Dispersion correction	-0.023256958	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License