Halfenprox_CONF93_octanol

Title:	Halfenprox_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460374
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_CONF93_octanol
Br	1.925073	-1.550409	2.085664
F	3.289993	-1.773073	-0.214963
F	3.450812	-3.503711	1.039752
O	-3.400162	0.148992	0.565469
O	1.643808	-3.260728	-0.084044
O	0.920708	2.884723	0.704623
C	-3.424654	-1.061021	-1.501757
C	-3.557755	0.306110	-0.825166
C	-2.073818	-1.660733	-1.128288
C	-3.505370	-0.844325	-3.016815
C	-4.597487	-1.947526	-1.083819
C	-0.896267	-1.011674	-1.503968
C	-1.949626	-2.839349	-0.399273
C	-3.691052	1.297368	1.315002
C	0.356379	-1.501772	-1.171539
C	-0.705995	-3.345318	-0.047308
C	0.435853	-2.670838	-0.431760
C	-2.675612	2.404574	1.173903
C	-1.331877	2.117924	0.959662
C	-3.075537	3.731041	1.308052
C	-0.414362	3.154870	0.872475
C	-2.145679	4.757125	1.237531
C	-0.806340	4.476959	1.007615
C	2.593616	-2.598744	0.577796
C	1.364728	2.366558	-0.475554
C	2.647206	1.827691	-0.463395
C	0.624995	2.392943	-1.651950
C	3.187433	1.315832	-1.631447
C	1.178860	1.867750	-2.813017
C	2.456099	1.327100	-2.813315
H	-2.811977	1.002244	-1.231497
H	-4.546356	0.729466	-1.055573
H	-2.723146	-0.180512	-3.387147
H	-3.416255	-1.792111	-3.549615
H	-4.465619	-0.401063	-3.289209
H	-5.535983	-1.475119	-1.380145
H	-4.644077	-2.115221	-0.007699
H	-4.558001	-2.922626	-1.572535
H	-0.939787	-0.093196	-2.075304
H	-2.825514	-3.387362	-0.081484
H	-4.688579	1.687150	1.069955
H	-3.728333	0.977113	2.360260
H	1.238178	-0.970245	-1.504021
H	-0.630215	-4.259813	0.527080
H	-0.993763	1.092292	0.861702
H	-4.121572	3.962693	1.470850
H	-2.465931	5.785179	1.347000
H	-0.074799	5.272070	0.937497
H	3.214648	1.814236	0.458726
H	-0.369831	2.818323	-1.680463
H	4.187731	0.902714	-1.615390
H	0.598003	1.888948	-3.726420
H	2.878512	0.920423	-3.722589

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	1.954385
F2	C24	1.339828
F3	C24	1.329343
O4	C8	1.408328
O4	C14	1.401850
O5	C24	1.333563
O5	C17	1.388536
O6	C21	1.372431
O6	C25	1.363256
C7	C8	1.531189
C7	C10	1.532603
C7	C11	1.528431
C7	C9	1.524432
C8	H31	1.098131
C8	H32	1.099841
C9	C13	1.391410
C9	C12	1.396080
C10	H35	1.092135
C10	H33	1.090719
C10	H34	1.090924
C11	H36	1.091674
C11	H37	1.090104
C11	H38	1.091431
C12	H39	1.082553
C12	C15	1.385578
C13	H40	1.080966
C13	C16	1.387985
C14	H42	1.093854
C14	C18	1.508951
C14	H41	1.098653
C15	H43	1.081959
C15	C17	1.385750
C16	H44	1.082573
C16	C17	1.380776
C18	C19	1.390572
C18	C20	1.391923
C19	H45	1.084361
C19	C21	1.387333
C20	C22	1.386527
C20	H46	1.083677
C21	C23	1.385579
C22	H47	1.082331
C22	C23	1.387510
C23	H48	1.082714
C25	C26	1.391142
C25	C27	1.389895
C26	C28	1.384987
C26	H49	1.082811
C27	C29	1.389486
C27	H50	1.082331
C28	C30	1.389888
C28	H51	1.082368
C29	C30	1.386954
C29	H52	1.082658
C30	H53	1.081942

Solvation input


CPCM Dielectric	-0.02257972Eh
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	-3928.11598656	Eh
Nuclear Repulsion	3656.12769217	Eh
Electronic Energy	-7584.24367874	Eh
One Electron Energy	-12709.66680388	Eh
Two Electron Energy	5125.42312515	Eh
Potential Energy	-7846.89389124	Eh
Kinetic Energy	3918.77790468	Eh
Virial Ratio	2.00238291
Dispersion correction	-0.033724689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.69655	60.50950	-2.18704
y	30.93725	-30.07882	0.85843
z	-40.32961	39.30986	-1.01976
μ [Debye]			6.51016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11598656	Eh
Final Single Point Energy	-3928.14971125
CPCM Dielectric	-0.02257972	Eh
Nuclear Repulsion	3656.12769217	Eh
Dispersion correction	-0.033724689	Eh

Report data

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