Halfenprox_CONF117_octanol

Title:	Halfenprox_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418917
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF117_octanol
Br	1.833049	-3.793294	-0.987625
F	3.068521	-1.857867	0.390989
F	3.510663	-1.812849	-1.706338
O	-3.538410	1.362095	1.486701
O	1.620398	-1.027812	-1.085019
O	1.061908	2.297898	-0.879609
C	-3.679841	-0.996482	1.023281
C	-4.256799	0.396149	0.754360
C	-2.248729	-1.029226	0.499226
C	-4.549194	-2.013411	0.274941
C	-3.766499	-1.312687	2.516940
C	-2.002460	-0.958388	-0.874023
C	-1.143849	-1.077984	1.343037
C	-3.514095	2.640292	0.893923
C	-0.716531	-0.975722	-1.384877
C	0.156978	-1.079983	0.853957
C	0.355726	-1.048823	-0.512796
C	-2.535677	2.718168	-0.250220
C	-1.186639	2.470700	-0.005485
C	-2.957308	3.005907	-1.542301
C	-0.270489	2.552866	-1.042869
C	-2.035141	3.060341	-2.580065
C	-0.689795	2.842651	-2.336509
C	2.526245	-1.972166	-0.829607
C	1.733177	2.674706	0.248664
C	2.808325	1.878171	0.622375
C	1.427187	3.824500	0.968256
C	3.567886	2.223591	1.729689
C	2.190564	4.151365	2.080691
C	3.257984	3.355012	2.471670
H	-4.217876	0.601136	-0.323040
H	-5.317529	0.416266	1.043059
H	-4.158150	-3.024615	0.395768
H	-5.567496	-2.004406	0.668619
H	-4.615863	-1.808580	-0.794245
H	-3.227377	-0.601879	3.142689
H	-3.376850	-2.308999	2.733541
H	-4.810459	-1.295679	2.835471
H	-2.824154	-0.888356	-1.575335
H	-1.272236	-1.113668	2.415633
H	-4.511882	2.946084	0.555369
H	-3.218483	3.337614	1.681515
H	-0.549417	-0.929094	-2.453438
H	0.982709	-1.096805	1.551620
H	-0.860137	2.224816	0.998202
H	-4.006900	3.187754	-1.739335
H	-2.365487	3.280421	-3.587090
H	0.034348	2.893962	-3.140077
H	3.056210	1.000094	0.041665
H	0.607296	4.466896	0.673643
H	4.403524	1.596739	2.013497
H	1.945074	5.043219	2.642898
H	3.845579	3.616820	3.341640

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C24	1.954993
F2	C24	1.340516
F3	C24	1.327825
O4	C8	1.409063
O4	C14	1.409172
O5	C17	1.388264
O5	C24	1.333266
O6	C25	1.365865
O6	C21	1.366362
C7	C8	1.531215
C7	C11	1.529220
C7	C10	1.532949
C7	C9	1.524397
C8	H32	1.099500
C8	H31	1.097418
C9	C13	1.391098
C9	C12	1.396954
C10	H34	1.091789
C10	H35	1.090669
C10	H33	1.090893
C11	H37	1.091504
C11	H38	1.091606
C11	H36	1.089707
C12	H39	1.082554
C12	C15	1.383794
C13	C16	1.389732
C13	H40	1.080842
C14	H42	1.092678
C14	H41	1.097136
C14	C18	1.507458
C15	C17	1.384054
C15	H43	1.082554
C16	C17	1.381479
C16	H44	1.081133
C18	C19	1.393212
C18	C20	1.389259
C19	C21	1.386451
C19	H45	1.083720
C20	H46	1.083298
C20	C22	1.389356
C21	C23	1.390431
C22	H47	1.082434
C22	C23	1.384436
C23	H48	1.082930
C25	C27	1.390492
C25	C26	1.389270
C26	C28	1.386504
C26	H49	1.081522
C27	C29	1.388199
C27	H50	1.082447
C28	C30	1.388052
C28	H51	1.082488
C29	C30	1.387958
C29	H52	1.082472
C30	H53	1.081970

Solvation input


CPCM Dielectric	-0.02363849Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.11513034	Eh
Nuclear Repulsion	3629.45488399	Eh
Electronic Energy	-7557.57001434	Eh
One Electron Energy	-12656.80349630	Eh
Two Electron Energy	5099.23348196	Eh
Potential Energy	-7846.90662213	Eh
Kinetic Energy	3918.79149179	Eh
Virial Ratio	2.00237921
Dispersion correction	-0.034057032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.83026	58.79056	-2.03970
y	57.14134	-56.50816	0.63317
z	23.55370	-23.34083	0.21288
μ [Debye]			5.45545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11513034	Eh
Final Single Point Energy	-3928.14918737
CPCM Dielectric	-0.02363849	Eh
Nuclear Repulsion	3629.45488399	Eh
Dispersion correction	-0.034057032	Eh

Report data

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