Ethion_CONF193_octanol

Title:	Ethion_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384146
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_CONF193_octanol
S	-1.112046	1.037099	0.949955
S	1.080586	-1.055867	0.449953
S	-3.322008	-1.571384	0.807356
S	2.829627	1.431274	1.981349
P	-2.574018	-0.039006	-0.089765
P	2.544090	0.447811	0.355077
O	-3.587541	1.131388	-0.483223
O	-1.840595	-0.315059	-1.476576
O	3.779350	-0.394820	-0.212533
O	2.212139	1.401775	-0.871145
C	-0.101630	-0.316726	1.604004
C	-4.782477	1.444427	0.259100
C	-2.332718	-1.281697	-2.432126
C	4.526359	-1.312949	0.609233
C	1.491870	1.043730	-2.069576
C	-4.499147	2.226565	1.517348
C	-1.442132	-2.496550	-2.446478
C	5.905223	-1.461560	0.021484
C	2.180924	0.009162	-2.924800
H	0.432008	0.082966	2.466902
H	-0.744351	-1.125943	1.954454
H	-5.388849	2.028743	-0.431501
H	-5.322156	0.522025	0.482307
H	-3.365805	-1.555218	-2.208414
H	-2.326977	-0.773849	-3.396344
H	4.580105	-0.934764	1.632837
H	4.002022	-2.270342	0.628476
H	0.487944	0.719145	-1.795303
H	1.399100	1.983492	-2.612002
H	-3.955886	1.637166	2.256251
H	-3.932827	3.134793	1.309249
H	-5.448297	2.522420	1.966224
H	-1.469131	-3.021388	-1.491711
H	-1.785150	-3.185699	-3.219360
H	-0.408787	-2.229856	-2.671051
H	6.449004	-0.516879	0.036177
H	6.469626	-2.182634	0.613299
H	5.868326	-1.829005	-1.004480
H	1.619564	-0.089721	-3.855112
H	3.198406	0.304934	-3.180547
H	2.210089	-0.976081	-2.459611

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	1.811508
S1	P5	2.091980
S2	C11	1.809917
S2	P6	2.100451
S3	P5	1.926784
S4	P6	1.921846
P5	O7	1.597454
P5	O8	1.592909
P6	O10	1.588666
P6	O9	1.599398
O7	C12	1.441148
O8	C13	1.445562
O9	C14	1.440931
O10	C15	1.443337
C11	H20	1.090466
C11	H21	1.091209
C12	H22	1.089056
C12	H23	1.091742
C12	C16	1.508378
C13	H24	1.091847
C13	H25	1.089798
C13	C17	1.506392
C14	H26	1.092556
C14	H27	1.091742
C14	C18	1.506254
C15	H28	1.090160
C15	C19	1.508819
C15	H29	1.089029
C16	H30	1.090184
C16	H32	1.090828
C16	H31	1.090368
C17	H34	1.090841
C17	H35	1.090578
C17	H33	1.089846
C18	H38	1.090403
C18	H36	1.090108
C18	H37	1.090295
C19	H39	1.091047
C19	H40	1.090026
C19	H41	1.089934

Solvation input


CPCM Dielectric	-0.02201293Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.92725570	Eh
Nuclear Repulsion	2710.20243599	Eh
Electronic Energy	-5643.12969168	Eh
One Electron Energy	-9443.00184781	Eh
Two Electron Energy	3799.87215613	Eh
Potential Energy	-5858.67947458	Eh
Kinetic Energy	2925.75221889	Eh
Virial Ratio	2.00245237
Dispersion correction	-0.022914169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.20297	-2.96668	-0.76370
y	-7.76396	6.67123	-1.09273
z	-14.86263	13.09283	-1.76980
μ [Debye]			5.63195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9272557	Eh
Final Single Point Energy	-2932.95016986
CPCM Dielectric	-0.02201293	Eh
Nuclear Repulsion	2710.20243599	Eh
Dispersion correction	-0.022914169	Eh

Report data

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