Ethion_CONF215_water

Title:	Ethion_CONF215_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384088
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_CONF215_water
S	-0.949747	1.208271	1.149321
S	0.951431	-1.205683	1.154826
S	-2.924357	-1.560343	1.162148
S	2.928000	1.564326	1.156478
P	-2.253535	-0.078031	0.131021
P	2.253386	0.079168	0.131907
O	-3.319716	0.972593	-0.431907
O	-1.469307	-0.417507	-1.213464
O	3.318764	-0.973317	-0.429307
O	1.468420	0.415844	-1.212826
C	0.000691	0.003402	2.113110
C	-4.354915	1.532885	0.404079
C	-1.463639	-1.725148	-1.821612
C	4.354226	-1.531903	0.407581
C	1.464671	1.721760	-1.824794
C	-5.526166	1.893303	-0.471428
C	-2.724369	-1.980621	-2.607394
C	5.525090	-1.895337	-0.467212
C	2.726094	1.974201	-2.610492
H	0.668211	0.584528	2.748641
H	-0.667340	-0.575110	2.750523
H	-4.649241	0.807585	1.165544
H	-3.953896	2.412861	0.909600
H	-0.587538	-1.725910	-2.467653
H	-1.313982	-2.484419	-1.052827
H	4.649229	-0.804745	1.166999
H	3.953032	-2.410334	0.915657
H	0.589034	1.721578	-2.471454
H	1.315175	2.483337	-1.058262
H	-6.303867	2.346126	0.143255
H	-5.247209	2.613323	-1.240642
H	-5.949010	1.011643	-0.952769
H	-3.603397	-2.007004	-1.962901
H	-2.877445	-1.224283	-3.377034
H	-2.646177	-2.949547	-3.101292
H	5.245760	-2.617513	-1.234249
H	5.948264	-1.015271	-0.951152
H	6.302708	-2.346667	0.148683
H	2.648755	2.941830	-3.107079
H	3.604772	2.001929	-1.965602
H	2.879215	1.215731	-3.378010

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	1.812162
S1	P5	2.095560
S2	C11	1.812209
S2	P6	2.095780
S3	P5	1.926259
S4	P6	1.926277
P5	O7	1.599200
P5	O8	1.593078
P6	O10	1.593057
P6	O9	1.599286
O7	C12	1.443758
O8	C13	1.442152
O9	C14	1.443808
O10	C15	1.442198
C11	H20	1.089583
C11	H21	1.089604
C12	H23	1.091204
C12	H22	1.092024
C12	C16	1.506069
C13	H25	1.090835
C13	C17	1.507369
C13	H24	1.088541
C14	H26	1.092017
C14	H27	1.091210
C14	C18	1.506078
C15	H29	1.090834
C15	C19	1.507394
C15	H28	1.088535
C16	H30	1.089818
C16	H31	1.089925
C16	H32	1.089867
C17	H35	1.090352
C17	H34	1.089874
C17	H33	1.090302
C18	H38	1.089823
C18	H36	1.089912
C18	H37	1.089858
C19	H40	1.090288
C19	H41	1.089865
C19	H39	1.090360

Solvation input


CPCM Dielectric	-0.02338706Eh
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	-2932.91373274	Eh
Nuclear Repulsion	2741.95245408	Eh
Electronic Energy	-5674.86618682	Eh
One Electron Energy	-9507.52426600	Eh
Two Electron Energy	3832.65807918	Eh
Potential Energy	-5858.68678453	Eh
Kinetic Energy	2925.77305179	Eh
Virial Ratio	2.00244061
Dispersion correction	-0.022004475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00323	-0.00125	-0.00448
y	-0.02509	0.02325	-0.00184
z	-17.78170	16.99458	-0.78712
μ [Debye]			2.00074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91373274	Eh
Final Single Point Energy	-2932.93573721
CPCM Dielectric	-0.02338706	Eh
Nuclear Repulsion	2741.95245408	Eh
Dispersion correction	-0.022004475	Eh

Report data

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