Ethion_CONF200_water

Title:	Ethion_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384091
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_CONF200_water
S	-0.845955	1.315319	1.039837
S	0.888783	-1.216034	1.054206
S	-2.949375	-1.340181	1.139157
S	3.082761	1.390121	1.084902
P	-2.239859	0.092016	0.063328
P	2.357596	-0.085587	0.082364
O	-3.251057	1.203814	-0.480314
O	-1.527953	-0.305145	-1.306412
O	3.371686	-1.248999	-0.340863
O	1.680827	0.241598	-1.320890
C	0.042412	0.070379	2.007959
C	-4.203157	1.840708	0.402374
C	-1.514380	-1.646853	-1.837423
C	4.270197	-1.841318	0.624363
C	2.106150	1.340786	-2.160771
C	-5.574823	1.240040	0.230050
C	-2.777431	-1.952292	-2.601178
C	5.674426	-1.331986	0.425922
C	1.109073	2.467397	-2.093905
H	0.760363	0.613773	2.621656
H	-0.648980	-0.453787	2.667053
H	-3.871158	1.768625	1.440800
H	-4.195994	2.894481	0.128217
H	-0.640282	-1.681764	-2.485093
H	-1.359472	-2.361298	-1.028014
H	3.923862	-1.645851	1.641954
H	4.213121	-2.916659	0.460601
H	3.101663	1.680571	-1.871074
H	2.174340	0.929500	-3.166883
H	-5.912832	1.306829	-0.803885
H	-5.596566	0.195916	0.539915
H	-6.283406	1.790301	0.849496
H	-3.652447	-1.943221	-1.950635
H	-2.937129	-1.242699	-3.412733
H	-2.698555	-2.948376	-3.037723
H	6.031246	-1.528709	-0.585016
H	5.742412	-0.262195	0.620527
H	6.340784	-1.844195	1.120386
H	1.073917	2.910240	-1.099508
H	1.402386	3.242984	-2.801851
H	0.107549	2.129419	-2.359896

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	1.810064
S1	P5	2.095950
S2	C11	1.811311
S2	P6	2.092797
S3	P5	1.926658
S4	P6	1.925788
P5	O7	1.598175
P5	O8	1.593968
P6	O10	1.591913
P6	O9	1.600321
O7	C12	1.446121
O8	C13	1.443031
O9	C14	1.445623
O10	C15	1.447244
C11	H20	1.089658
C11	H21	1.089577
C12	H22	1.092588
C12	H23	1.088876
C12	C16	1.507304
C13	H25	1.090675
C13	C17	1.507286
C13	H24	1.088459
C14	H26	1.092541
C14	H27	1.089235
C14	C18	1.506870
C15	C19	1.505950
C15	H29	1.089067
C15	H28	1.091066
C16	H30	1.089831
C16	H32	1.090225
C16	H31	1.089350
C17	H35	1.090402
C17	H34	1.089792
C17	H33	1.090386
C18	H37	1.089471
C18	H36	1.089962
C18	H38	1.090262
C19	H39	1.089115
C19	H40	1.090301
C19	H41	1.089968

Solvation input


CPCM Dielectric	-0.02347175Eh
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	-2932.91213073	Eh
Nuclear Repulsion	2755.03428032	Eh
Electronic Energy	-5687.94641105	Eh
One Electron Energy	-9533.77031526	Eh
Two Electron Energy	3845.82390421	Eh
Potential Energy	-5858.69181419	Eh
Kinetic Energy	2925.77968346	Eh
Virial Ratio	2.00243779
Dispersion correction	-0.022990836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86542	3.01742	0.15200
y	0.28347	-0.40856	-0.12509
z	-12.78166	12.11336	-0.66830
μ [Debye]			1.77084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91213073	Eh
Final Single Point Energy	-2932.93512157
CPCM Dielectric	-0.02347175	Eh
Nuclear Repulsion	2755.03428032	Eh
Dispersion correction	-0.022990836	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License