Halfenprox_CONF673_octanol

Title:	Halfenprox_CONF673_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411995
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_CONF673_octanol
Br	0.678344	-5.810288	1.078885
F	2.416931	-4.754638	-0.654565
F	1.175902	-6.279410	-1.524230
O	-1.878241	1.323821	-0.629937
O	0.313600	-4.341739	-1.252075
O	-0.312538	6.150106	-0.082578
C	-1.054362	0.479969	1.463221
C	-2.228087	1.125636	0.720384
C	-0.651588	-0.799005	0.740427
C	-1.524135	0.151172	2.885028
C	0.095752	1.482164	1.565087
C	0.595624	-0.960998	0.145585
C	-1.559847	-1.854571	0.634957
C	-2.807580	2.084798	-1.354490
C	0.944692	-2.132874	-0.514021
C	-1.232116	-3.031777	-0.014124
C	0.027469	-3.162935	-0.572618
C	-2.735511	3.565221	-1.066156
C	-1.524218	4.144930	-0.697473
C	-3.865017	4.360137	-1.210372
C	-1.453846	5.512616	-0.470503
C	-3.779138	5.729809	-0.994845
C	-2.581076	6.314425	-0.622377
C	1.165050	-5.222862	-0.722559
C	0.864258	5.443734	-0.017947
C	1.590948	5.202034	-1.175019
C	1.326662	5.019550	1.217895
C	2.798134	4.523610	-1.087003
C	2.538815	4.345859	1.294584
C	3.273947	4.092582	0.144860
H	-3.121601	0.488700	0.787091
H	-2.477316	2.074594	1.214658
H	-2.382126	-0.522149	2.898867
H	-0.723938	-0.318824	3.458731
H	-1.815945	1.062193	3.411592
H	0.935428	1.070881	2.128379
H	-0.242986	2.374086	2.094267
H	0.473406	1.801039	0.593800
H	1.328758	-0.167472	0.179333
H	-2.550404	-1.768906	1.063805
H	-2.585418	1.915446	-2.412220
H	-3.832958	1.727653	-1.189513
H	1.914651	-2.214230	-0.985663
H	-1.951754	-3.837133	-0.086667
H	-0.646131	3.522151	-0.589289
H	-4.811851	3.912475	-1.487904
H	-4.658764	6.350298	-1.109322
H	-2.515570	7.380602	-0.444656
H	1.218245	5.543042	-2.133173
H	0.748363	5.219888	2.111228
H	3.369053	4.333141	-1.986637
H	2.905367	4.015759	2.258037
H	4.217273	3.565987	0.207955

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	1.956311
F2	C24	1.338306
F3	C24	1.326306
O4	C8	1.408913
O4	C14	1.402759
O5	C17	1.390364
O5	C24	1.334815
O6	C25	1.374041
O6	C21	1.363621
C7	C10	1.533078
C7	C9	1.523297
C7	C8	1.531771
C7	C11	1.528900
C8	H31	1.099320
C8	H32	1.098610
C9	C13	1.396524
C9	C12	1.391264
C10	H34	1.091030
C10	H33	1.090734
C10	H35	1.091962
C11	H37	1.091009
C11	H38	1.089818
C11	H36	1.091562
C12	C15	1.389324
C12	H39	1.080883
C13	C16	1.383665
C13	H40	1.082798
C14	H42	1.098258
C14	C18	1.509961
C14	H41	1.093997
C15	C17	1.380492
C15	H43	1.081612
C16	H44	1.082469
C16	C17	1.384078
C18	C20	1.388695
C18	C19	1.392559
C19	H45	1.081940
C19	C21	1.388176
C20	C22	1.389183
C20	H46	1.083476
C21	C23	1.391622
C22	C23	1.384146
C22	H47	1.082522
C23	H48	1.082871
C25	C26	1.387556
C25	C27	1.386021
C26	C28	1.387553
C26	H49	1.083168
C27	C29	1.388904
C27	H50	1.082871
C28	C30	1.389125
C28	H51	1.082390
C29	C30	1.387960
C29	H52	1.082390
C30	H53	1.082196

Solvation input


CPCM Dielectric	-0.02391418Eh
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	-3928.11605691	Eh
Nuclear Repulsion	3342.46346783	Eh
Electronic Energy	-7270.57952474	Eh
One Electron Energy	-12081.91046998	Eh
Two Electron Energy	4811.33094524	Eh
Potential Energy	-7846.91902394	Eh
Kinetic Energy	3918.80296703	Eh
Virial Ratio	2.00237651
Dispersion correction	-0.029217813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.34018	23.53664	-0.80354
y	109.21271	-108.25091	0.96180
z	0.74571	-0.08667	0.65904
μ [Debye]			3.59920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11605691	Eh
Final Single Point Energy	-3928.14527472
CPCM Dielectric	-0.02391418	Eh
Nuclear Repulsion	3342.46346783	Eh
Dispersion correction	-0.029217813	Eh

Report data

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