Halfenprox_CONF437_octanol

Title:	Halfenprox_CONF437_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412025
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_CONF437_octanol
Br	-0.265859	-5.252943	1.968770
F	2.292776	-4.972217	1.184621
F	0.904177	-5.159829	-0.438120
O	-2.191847	1.308290	-1.717279
O	1.137771	-3.243540	0.670114
O	2.235022	4.593586	0.518081
C	-3.418974	0.112772	-0.028498
C	-2.843038	1.460576	-0.477546
C	-2.252670	-0.850137	0.161413
C	-4.435900	-0.386933	-1.056187
C	-4.162512	0.340066	1.291692
C	-1.965949	-1.864388	-0.747805
C	-1.374850	-0.685886	1.234772
C	-1.332357	2.371358	-2.045525
C	-0.853882	-2.685313	-0.608389
C	-0.269609	-1.501789	1.403348
C	-0.018298	-2.497839	0.476669
C	-0.033287	2.335691	-1.277855
C	0.491420	3.504978	-0.743260
C	0.657052	1.136257	-1.113049
C	1.706676	3.476242	-0.067621
C	1.858276	1.117133	-0.422507
C	2.396628	2.285798	0.098335
C	1.104152	-4.574223	0.751432
C	2.181026	5.795767	-0.133009
C	1.889973	6.918542	0.629054
C	2.461341	5.913143	-1.489561
C	1.880389	8.169173	0.027532
C	2.438336	7.168813	-2.079204
C	2.147728	8.300202	-1.328081
H	-3.654161	2.198449	-0.561155
H	-2.150541	1.831700	0.289777
H	-4.020298	-0.511756	-2.055406
H	-4.866612	-1.342826	-0.752638
H	-5.256264	0.328639	-1.137856
H	-3.536099	0.792032	2.061395
H	-4.549764	-0.599613	1.688061
H	-5.011934	1.007897	1.137131
H	-2.606191	-2.034439	-1.601816
H	-1.538510	0.098434	1.962234
H	-1.124905	2.278501	-3.115168
H	-1.823783	3.342907	-1.903936
H	-0.657240	-3.440661	-1.356273
H	0.396606	-1.358192	2.244395
H	-0.054706	4.435805	-0.848993
H	0.259139	0.215699	-1.521573
H	2.391099	0.183481	-0.294305
H	3.338544	2.273841	0.632308
H	1.676583	6.811931	1.685389
H	2.701346	5.039645	-2.083120
H	1.653736	9.043562	0.623973
H	2.657124	7.260608	-3.135399
H	2.134137	9.275867	-1.795752

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	1.954355
F2	C24	1.326227
F3	C24	1.340880
O4	C14	1.405910
O4	C8	1.408609
O5	C17	1.389240
O5	C24	1.333589
O6	C25	1.368237
O6	C21	1.367719
C7	C8	1.532946
C7	C11	1.532127
C7	C9	1.524311
C7	C10	1.529702
C8	H31	1.099712
C8	H32	1.098212
C9	C13	1.396297
C9	C12	1.391974
C10	H33	1.089378
C10	H34	1.091506
C10	H35	1.091655
C11	H36	1.090463
C11	H38	1.091515
C11	H37	1.090903
C12	C15	1.389262
C12	H39	1.080815
C13	C16	1.384078
C13	H40	1.082194
C14	C18	1.509362
C14	H41	1.093524
C14	H42	1.097932
C15	H43	1.080995
C15	C17	1.382280
C16	C17	1.383476
C16	H44	1.082508
C18	C19	1.388647
C18	C20	1.393690
C19	C21	1.390741
C19	H45	1.084376
C20	H46	1.082891
C20	C22	1.385696
C21	C23	1.385905
C22	C23	1.388120
C22	H47	1.082609
C23	H48	1.082809
C25	C26	1.387831
C25	C27	1.390175
C26	C28	1.387803
C26	H49	1.082933
C27	H50	1.083011
C27	C29	1.387413
C28	H51	1.082437
C28	C30	1.387921
C29	C30	1.388769
C29	H52	1.082517
C30	H53	1.082046

Solvation input


CPCM Dielectric	-0.02254489Eh
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	-3928.11535343	Eh
Nuclear Repulsion	3354.05745686	Eh
Electronic Energy	-7282.17281030	Eh
One Electron Energy	-12105.10104147	Eh
Two Electron Energy	4822.92823117	Eh
Potential Energy	-7846.90315345	Eh
Kinetic Energy	3918.78780001	Eh
Virial Ratio	2.00238021
Dispersion correction	-0.029293479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.95489	21.70259	-1.25229
y	101.92058	-100.24555	1.67502
z	-29.58263	29.25720	-0.32543
μ [Debye]			5.37988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11535343	Eh
Final Single Point Energy	-3928.14464691
CPCM Dielectric	-0.02254489	Eh
Nuclear Repulsion	3354.05745686	Eh
Dispersion correction	-0.029293479	Eh

Report data

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