Phenothrin_RS_CONF256_octanol

Title:	Phenothrin_RS_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410173
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF256_octanol
O	-1.598630	0.804005	-0.974511
O	-3.565286	1.184281	-1.947472
O	3.481956	0.623812	-0.185168
C	-2.670977	-2.020786	-0.422960
C	-2.802361	-1.203492	0.815877
C	-3.369679	-0.672459	-0.502176
C	-3.582662	-3.215466	-0.575304
C	-1.319059	-2.235840	-1.058417
C	-1.628827	-0.621950	1.511872
C	-2.866682	0.515069	-1.217554
C	-1.667665	0.471299	2.275340
C	-0.449459	0.973898	2.985742
C	-2.925940	1.275406	2.446609
C	-1.042103	2.001759	-1.523971
C	0.246618	2.244706	-0.796130
C	1.258338	1.289226	-0.844116
C	0.430078	3.407643	-0.059404
C	2.433376	1.496974	-0.137798
C	1.618607	3.613020	0.629423
C	2.619493	2.656729	0.605231
C	3.274442	-0.727142	-0.219772
C	4.139373	-1.475528	-1.006063
C	2.294770	-1.349714	0.544048
C	4.027372	-2.858384	-1.019211
C	2.186655	-2.732599	0.511614
C	3.049263	-3.493373	-0.266142
H	-3.601878	-1.512658	1.486407
H	-4.448103	-0.738952	-0.590373
H	-4.555487	-3.047945	-0.110900
H	-3.139491	-4.096676	-0.106447
H	-3.752396	-3.450174	-1.628089
H	-1.415495	-2.347063	-2.140479
H	-0.879887	-3.159595	-0.675786
H	-0.605619	-1.438435	-0.869973
H	-0.687596	-1.155354	1.414812
H	-0.191821	1.983155	2.652354
H	0.418955	0.335298	2.822053
H	-0.617681	1.040348	4.064193
H	-3.695050	0.716006	2.985001
H	-3.361545	1.561209	1.486418
H	-2.743836	2.192216	3.007747
H	-1.723342	2.842577	-1.384452
H	-0.879194	1.873601	-2.597297
H	1.126734	0.391967	-1.437910
H	-0.356355	4.150892	-0.017141
H	1.760512	4.519053	1.203930
H	3.543469	2.807150	1.149375
H	4.899785	-0.977665	-1.594720
H	1.628101	-0.770396	1.170226
H	4.706783	-3.439544	-1.629277
H	1.426207	-3.216605	1.111132
H	2.961442	-4.571704	-0.282420

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.430470
O1	C10	1.323068
O2	C10	1.211888
O3	C18	1.365348
O3	C21	1.367237
C4	C6	1.520673
C4	C5	1.489949
C4	C7	1.510509
C4	C8	1.509217
C5	C9	1.483166
C5	C6	1.530068
C5	H27	1.088311
C6	H28	1.084066
C6	C10	1.474786
C7	H31	1.091904
C7	H29	1.090928
C7	H30	1.092135
C8	H34	1.086445
C8	H32	1.092030
C8	H33	1.092063
C9	C11	1.334011
C9	H35	1.086212
C11	C13	1.503056
C11	C12	1.497098
C12	H36	1.093675
C12	H37	1.090297
C12	H38	1.093513
C13	H40	1.092429
C13	H41	1.090219
C13	H39	1.092852
C14	H43	1.093157
C14	H42	1.091113
C14	C15	1.499859
C15	C16	1.392416
C15	C17	1.388829
C16	H44	1.083967
C16	C18	1.386636
C17	H45	1.082904
C17	C19	1.388979
C18	C20	1.389879
C19	C20	1.384504
C19	H46	1.082170
C20	H47	1.082798
C21	C23	1.389523
C21	C22	1.387963
C22	H48	1.082872
C22	C24	1.387447
C23	H49	1.082661
C23	C25	1.387484
C24	C26	1.388172
C24	H50	1.082371
C25	H51	1.082573
C25	C26	1.388443
C26	H52	1.082024

Solvation input


CPCM Dielectric	-0.02679727Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86123495	Eh
Nuclear Repulsion	2386.39101415	Eh
Electronic Energy	-3504.25224910	Eh
One Electron Energy	-6261.68445510	Eh
Two Electron Energy	2757.43220600	Eh
Potential Energy	-2230.67747665	Eh
Kinetic Energy	1112.81624170	Eh
Virial Ratio	2.00453354
Dispersion correction	-0.031253096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.18200	13.64449	0.46250
y	-8.89979	8.25971	-0.64008
z	9.41343	-8.52965	0.88378
μ [Debye]			3.01251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86123495	Eh
Final Single Point Energy	-1117.89248804
CPCM Dielectric	-0.02679727	Eh
Nuclear Repulsion	2386.39101415	Eh
Dispersion correction	-0.031253096	Eh

Report data

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