Halfenprox_CONF126_octanol

Title:	Halfenprox_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460265
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF126_octanol
Br	1.638087	-4.016460	0.731670
F	2.653889	-1.610882	0.112913
F	2.945042	-3.076788	-1.424416
O	-4.386613	0.828714	-0.813930
O	1.003213	-2.191302	-1.261524
O	0.429334	3.351269	0.686685
C	-4.147516	-0.927094	0.826946
C	-4.357906	0.569755	0.571875
C	-2.772749	-1.312761	0.296083
C	-5.276112	-1.725618	0.174840
C	-4.216038	-1.158905	2.340613
C	-2.595402	-2.139453	-0.808531
C	-1.624935	-0.787787	0.893619
C	-3.857493	2.080316	-1.197245
C	-1.329401	-2.443224	-1.290951
C	-0.353513	-1.064044	0.420862
C	-0.219657	-1.902093	-0.674539
C	-2.351674	2.058539	-1.238154
C	-1.604004	2.748596	-0.295677
C	-1.696395	1.295465	-2.204800
C	-0.213218	2.677254	-0.310403
C	-0.314433	1.237888	-2.218019
C	0.441454	1.923430	-1.273541
C	2.056325	-2.606750	-0.556173
C	1.772470	3.608084	0.576272
C	2.240748	4.508659	-0.371132
C	2.639854	2.993480	1.465253
C	3.597240	4.792692	-0.422056
C	3.995214	3.291695	1.409343
C	4.477870	4.187416	0.465955
H	-5.303888	0.888914	1.032088
H	-3.560674	1.135117	1.069147
H	-6.234779	-1.416440	0.594579
H	-5.335893	-1.586737	-0.904049
H	-5.167958	-2.794582	0.366012
H	-5.207616	-0.906713	2.721169
H	-3.494554	-0.555814	2.893288
H	-4.026303	-2.205614	2.582751
H	-3.445503	-2.570418	-1.318730
H	-1.708467	-0.123799	1.744414
H	-4.253363	2.286359	-2.194184
H	-4.210604	2.883261	-0.539144
H	-1.213069	-3.090344	-2.151061
H	0.498758	-0.604492	0.901500
H	-2.098263	3.346403	0.462108
H	-2.267668	0.750447	-2.946417
H	0.195306	0.646025	-2.967575
H	1.520971	1.850670	-1.296672
H	1.552902	4.986415	-1.058276
H	2.257824	2.294332	2.198894
H	3.965729	5.495988	-1.157633
H	4.673787	2.816506	2.106163
H	5.534611	4.416486	0.423894

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	1.954673
F2	C24	1.340340
F3	C24	1.328382
O4	C14	1.411880
O4	C8	1.410085
O5	C17	1.386941
O5	C24	1.333852
O6	C25	1.371918
O6	C21	1.364314
C7	C11	1.532847
C7	C10	1.528598
C7	C9	1.523332
C7	C8	1.532933
C8	H32	1.096582
C8	H31	1.099336
C9	C12	1.391058
C9	C13	1.396468
C10	H33	1.091244
C10	H34	1.089433
C10	H35	1.091297
C11	H38	1.090977
C11	H36	1.091628
C11	H37	1.090737
C12	C15	1.388440
C12	H39	1.081067
C13	H40	1.082455
C13	C16	1.384316
C14	H42	1.096588
C14	C18	1.506532
C14	H41	1.092270
C15	H43	1.082630
C15	C17	1.379970
C16	H44	1.081003
C16	C17	1.385694
C18	C20	1.395019
C18	C19	1.386886
C19	H45	1.084391
C19	C21	1.392692
C20	H46	1.083233
C20	C22	1.383224
C21	C23	1.387257
C22	C23	1.390457
C22	H47	1.082576
C23	H48	1.082213
C25	C27	1.385778
C25	C26	1.388486
C26	C28	1.386845
C26	H49	1.083305
C27	H50	1.083044
C27	C29	1.388906
C28	C30	1.389400
C28	H51	1.082351
C29	C30	1.387535
C29	H52	1.082508
C30	H53	1.082102

Solvation input


CPCM Dielectric	-0.02360588Eh
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	-3928.11399169	Eh
Nuclear Repulsion	3548.00720282	Eh
Electronic Energy	-7476.12119450	Eh
One Electron Energy	-12493.56681891	Eh
Two Electron Energy	5017.44562441	Eh
Potential Energy	-7846.90743583	Eh
Kinetic Energy	3918.79344414	Eh
Virial Ratio	2.00237842
Dispersion correction	-0.032351685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.66407	53.97330	-0.69077
y	60.62795	-59.86428	0.76367
z	-2.59846	3.01512	0.41666
μ [Debye]			2.82354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11399169	Eh
Final Single Point Energy	-3928.14634337
CPCM Dielectric	-0.02360588	Eh
Nuclear Repulsion	3548.00720282	Eh
Dispersion correction	-0.032351685	Eh

Report data

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