Ethion_CONF209_water

Title:	Ethion_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384089
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_CONF209_water
S	-0.636597	-1.389734	0.701938
S	0.340258	1.481458	1.119537
S	-3.646638	-0.021165	1.494669
S	3.160594	-0.428315	1.216202
P	-2.542176	-0.743199	0.097360
P	2.125925	0.858875	0.223552
O	-2.370125	0.289702	-1.098996
O	-3.022034	-2.066215	-0.660534
O	1.658840	0.420864	-1.235102
O	2.792445	2.278426	-0.085110
C	-0.181895	-0.083439	1.867744
C	-1.644815	0.000825	-2.314778
C	-3.472043	-3.232213	0.067104
C	2.371390	-0.552045	-2.028481
C	3.491828	3.027073	0.935960
C	-1.229450	1.309098	-2.934795
C	-4.977118	-3.292228	0.105593
C	3.664036	-0.006111	-2.579832
C	4.982746	2.922036	0.742395
H	-1.025352	0.147240	2.519880
H	0.623212	-0.484653	2.482817
H	-0.774301	-0.620517	-2.095664
H	-2.299479	-0.559345	-2.983128
H	-3.054980	-4.086068	-0.464072
H	-3.054733	-3.236125	1.076596
H	2.540857	-1.448734	-1.430166
H	1.679755	-0.807079	-2.829456
H	3.151124	4.056159	0.832065
H	3.202297	2.682607	1.931157
H	-0.672182	1.107304	-3.849473
H	-2.092863	1.919590	-3.198814
H	-0.586937	1.884167	-2.268893
H	-5.282474	-4.219842	0.590046
H	-5.396790	-2.462213	0.672746
H	-5.402967	-3.283125	-0.897510
H	4.103528	-0.746398	-3.248881
H	3.501026	0.906900	-3.152116
H	4.390958	0.197953	-1.793096
H	5.334706	1.901719	0.891581
H	5.279818	3.254464	-0.252137
H	5.482890	3.561078	1.470345

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	1.808940
S1	P5	2.101131
S2	C11	1.811452
S2	P6	2.092607
S3	P5	1.921885
S4	P6	1.926850
P5	O8	1.598449
P5	O7	1.589891
P6	O9	1.593014
P6	O10	1.598326
O7	C12	1.444870
O8	C13	1.446208
O9	C14	1.443513
O10	C15	1.446441
C11	H21	1.089718
C11	H20	1.090832
C12	H22	1.091729
C12	C16	1.506163
C12	H23	1.090444
C13	C17	1.506763
C13	H24	1.088650
C13	H25	1.092354
C14	H26	1.091215
C14	C18	1.507636
C14	H27	1.088560
C15	H29	1.092201
C15	C19	1.507095
C15	H28	1.088986
C16	H30	1.089910
C16	H31	1.089903
C16	H32	1.089474
C17	H34	1.089363
C17	H33	1.090140
C17	H35	1.089792
C18	H37	1.089803
C18	H38	1.090418
C18	H36	1.090323
C19	H39	1.089577
C19	H40	1.089887
C19	H41	1.090151

Solvation input


CPCM Dielectric	-0.02612430Eh
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	-2932.91553912	Eh
Nuclear Repulsion	2722.09892091	Eh
Electronic Energy	-5655.01446002	Eh
One Electron Energy	-9467.13522959	Eh
Two Electron Energy	3812.12076957	Eh
Potential Energy	-5858.68288827	Eh
Kinetic Energy	2925.76734915	Eh
Virial Ratio	2.00244318
Dispersion correction	-0.023105556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.78412	-8.49439	1.28974
y	-0.76788	0.00518	-0.76270
z	-16.25850	14.78382	-1.47469
μ [Debye]			5.34373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91553912	Eh
Final Single Point Energy	-2932.93864467
CPCM Dielectric	-0.0261243	Eh
Nuclear Repulsion	2722.09892091	Eh
Dispersion correction	-0.023105556	Eh

Report data

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