Ethion_CONF151_water

Title:	Ethion_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384103
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_CONF151_water
S	-0.764493	-1.360778	-1.333096
S	2.029266	-1.630288	-0.181855
S	-2.828373	-0.972105	1.367908
S	1.200744	0.466879	2.371598
P	-2.154301	-0.216911	-0.270840
P	2.116568	0.274751	0.694234
O	-1.421026	1.194689	-0.162988
O	-3.216207	0.060298	-1.435407
O	3.701973	0.483174	0.674427
O	1.619829	1.339405	-0.376332
C	0.276442	-2.042838	-0.003574
C	-1.761526	2.169761	0.844499
C	-4.440221	-0.688156	-1.580782
C	4.572612	-0.193441	1.608804
C	2.152897	1.440436	-1.715760
C	-3.115924	2.792312	0.613839
C	-4.220739	-2.053345	-2.182899
C	5.706214	0.729675	1.969029
C	1.118587	2.104457	-2.585449
H	-0.094664	-1.749288	0.980167
H	0.220949	-3.128367	-0.065199
H	-1.700347	1.702612	1.828104
H	-0.971051	2.914947	0.779441
H	-4.934629	-0.762059	-0.610557
H	-5.062910	-0.073254	-2.228013
H	4.010212	-0.480323	2.499809
H	4.940489	-1.102460	1.131512
H	3.072482	2.025166	-1.677357
H	2.395130	0.446797	-2.099311
H	-3.266609	3.585445	1.346605
H	-3.191996	3.234969	-0.378943
H	-3.925054	2.072333	0.740514
H	-3.706537	-1.992268	-3.141815
H	-3.652116	-2.707041	-1.521745
H	-5.191851	-2.519010	-2.352836
H	6.278411	1.026124	1.090262
H	5.345398	1.625524	2.473168
H	6.383017	0.211151	2.647537
H	0.217808	1.497399	-2.670103
H	0.846255	3.089043	-2.205237
H	1.531316	2.235877	-3.585577

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	2.090068
S1	C11	1.821093
S2	P6	2.098649
S2	C11	1.809523
S3	P5	1.926184
S4	P6	1.920728
P5	O7	1.594346
P5	O8	1.600220
P6	O9	1.599169
P6	O10	1.589449
O7	C12	1.442822
O8	C13	1.442057
O9	C14	1.445296
O10	C15	1.445142
C11	H21	1.088692
C11	H20	1.091622
C12	H22	1.090619
C12	H23	1.088295
C12	C16	1.508366
C13	H25	1.088464
C13	C17	1.508131
C13	H24	1.091438
C14	H27	1.090622
C14	H26	1.092010
C14	C18	1.505642
C15	H28	1.090422
C15	C19	1.505683
C15	H29	1.092294
C16	H32	1.090462
C16	H31	1.089655
C16	H30	1.090281
C17	H33	1.089795
C17	H34	1.089851
C17	H35	1.090312
C18	H36	1.089735
C18	H37	1.089445
C18	H38	1.089634
C19	H39	1.089536
C19	H41	1.089896
C19	H40	1.090016

Solvation input


CPCM Dielectric	-0.02613417Eh
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	-2932.91297668	Eh
Nuclear Repulsion	2759.16067292	Eh
Electronic Energy	-5692.07364960	Eh
One Electron Energy	-9542.35055742	Eh
Two Electron Energy	3850.27690782	Eh
Potential Energy	-5858.68087455	Eh
Kinetic Energy	2925.76789786	Eh
Virial Ratio	2.00244212
Dispersion correction	-0.024292008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43016	1.21400	0.78384
y	10.49360	-10.58244	-0.08884
z	-8.03185	6.35188	-1.67997
μ [Debye]			4.71748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91297668	Eh
Final Single Point Energy	-2932.93726869
CPCM Dielectric	-0.02613417	Eh
Nuclear Repulsion	2759.16067292	Eh
Dispersion correction	-0.024292008	Eh

Report data

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