Ethion_CONF22_water

Title:	Ethion_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384086
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_CONF22_water
S	-0.751773	-1.418911	0.656705
S	0.407297	1.416856	0.929328
S	-3.638387	0.217946	1.427392
S	3.246840	-0.459691	1.171566
P	-2.594770	-0.616272	0.045705
P	2.187937	0.724648	0.082448
O	-2.307736	0.391194	-1.153014
O	-3.206164	-1.891674	-0.698200
O	1.690432	0.138490	-1.316205
O	2.851445	2.111672	-0.357689
C	-0.164952	-0.096273	1.744143
C	-1.630870	0.016433	-2.373134
C	-4.157287	-2.785878	-0.080146
C	2.450991	-0.845290	-2.050929
C	3.896997	2.757831	0.400156
C	-1.087526	1.266606	-3.012998
C	-3.519456	-3.713881	0.922247
C	3.727188	-0.284370	-2.625316
C	3.386425	3.407110	1.661633
H	-0.960152	0.204169	2.427571
H	0.644341	-0.522883	2.337524
H	-0.826968	-0.690111	-2.156830
H	-2.347082	-0.478941	-3.029534
H	-4.953443	-2.198338	0.379684
H	-4.586609	-3.343955	-0.909872
H	2.650699	-1.699345	-1.401540
H	1.777912	-1.173386	-2.840871
H	4.681287	2.032046	0.621719
H	4.309337	3.499750	-0.280932
H	-0.566913	0.997296	-3.931952
H	-1.884820	1.962516	-3.273476
H	-0.379281	1.777217	-2.361749
H	-4.272980	-4.421816	1.268127
H	-2.702194	-4.283928	0.481029
H	-3.143522	-3.180467	1.795260
H	3.536755	0.587402	-3.250762
H	4.442613	-0.010360	-1.849164
H	4.196554	-1.046933	-3.247421
H	2.582763	4.113146	1.454428
H	3.031650	2.674121	2.386286
H	4.205045	3.958384	2.125345

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	1.810042
S1	P5	2.100997
S2	C11	1.811340
S2	P6	2.089746
S3	P5	1.922008
S4	P6	1.926165
P5	O7	1.591950
P5	O8	1.598076
P6	O10	1.599312
P6	O9	1.596033
O7	C12	1.444744
O8	C13	1.444378
O9	C14	1.444331
O10	C15	1.443963
C11	H21	1.090437
C11	H20	1.090726
C12	C16	1.505849
C12	H23	1.090512
C12	H22	1.091902
C13	H24	1.091106
C13	H25	1.088215
C13	C17	1.507584
C14	H27	1.088435
C14	C18	1.507724
C14	H26	1.091329
C15	H29	1.088278
C15	H28	1.091313
C15	C19	1.507837
C16	H30	1.089973
C16	H31	1.089870
C16	H32	1.089247
C17	H34	1.089745
C17	H35	1.089958
C17	H33	1.090231
C18	H37	1.090562
C18	H36	1.089694
C18	H38	1.090331
C19	H41	1.090445
C19	H39	1.089630
C19	H40	1.090073

Solvation input


CPCM Dielectric	-0.02544217Eh
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	-2932.91450631	Eh
Nuclear Repulsion	2737.48091107	Eh
Electronic Energy	-5670.39541738	Eh
One Electron Energy	-9498.08622748	Eh
Two Electron Energy	3827.69081010	Eh
Potential Energy	-5858.68717965	Eh
Kinetic Energy	2925.77267334	Eh
Virial Ratio	2.00244101
Dispersion correction	-0.023577148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.58338	-8.44058	1.14280
y	-1.39014	0.53686	-0.85328
z	-12.88896	11.27300	-1.61596
μ [Debye]			5.47838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91450631	Eh
Final Single Point Energy	-2932.93808346
CPCM Dielectric	-0.02544217	Eh
Nuclear Repulsion	2737.48091107	Eh
Dispersion correction	-0.023577148	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License