Halfenprox_CONF239_octanol

Title:	Halfenprox_CONF239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460292
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_CONF239_octanol
Br	1.736540	-3.924024	-1.594158
F	3.260625	-3.223296	0.512161
F	2.650540	-1.566991	-0.703557
O	-4.072356	0.481222	1.231015
O	1.257537	-2.512356	0.751304
O	0.695690	1.846188	0.373685
C	-4.197904	-1.297184	-0.375781
C	-4.397652	0.196938	-0.109437
C	-2.742152	-1.653394	-0.098349
C	-4.524213	-1.556884	-1.850589
C	-5.174085	-2.102235	0.481754
C	-1.722602	-1.035843	-0.824376
C	-2.364005	-2.565785	0.881703
C	-4.008681	1.855572	1.521320
C	-0.382940	-1.294507	-0.585732
C	-1.029073	-2.854217	1.127354
C	-0.048186	-2.213721	0.395695
C	-2.823159	2.535867	0.882104
C	-1.569506	1.936890	0.943050
C	-2.965282	3.754601	0.229169
C	-0.478084	2.541528	0.336918
C	-1.862906	4.362479	-0.355628
C	-0.613757	3.761786	-0.316822
C	2.226178	-2.707643	-0.142248
C	1.893382	2.507950	0.311987
C	2.789854	2.138221	-0.678723
C	2.230030	3.472454	1.253675
C	4.041905	2.736586	-0.722274
C	3.481519	4.067634	1.194546
C	4.391406	3.702990	0.209982
H	-3.775982	0.781956	-0.799561
H	-5.442798	0.469711	-0.317121
H	-4.394531	-2.611851	-2.096832
H	-5.561011	-1.291691	-2.067597
H	-3.890776	-0.979007	-2.524938
H	-5.095820	-3.172344	0.281495
H	-6.198057	-1.804449	0.248686
H	-5.028213	-1.952078	1.551591
H	-1.961767	-0.312012	-1.593025
H	-3.106661	-3.076310	1.478860
H	-4.932363	2.369775	1.223876
H	-3.939002	1.933409	2.609530
H	0.362019	-0.762721	-1.159638
H	-0.756356	-3.571591	1.891164
H	-1.433983	0.989666	1.451571
H	-3.939072	4.225459	0.168906
H	-1.977333	5.309170	-0.867959
H	0.230584	4.236727	-0.800039
H	2.511818	1.387349	-1.407486
H	1.527720	3.750010	2.030298
H	4.743200	2.446390	-1.494041
H	3.748247	4.816066	1.929641
H	5.367305	4.169084	0.172045

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	1.956367
F2	C24	1.328243
F3	C24	1.340238
O4	C14	1.406119
O4	C8	1.408349
O5	C17	1.385840
O5	C24	1.332230
O6	C25	1.369745
O6	C21	1.364769
C7	C9	1.524161
C7	C10	1.532638
C7	C11	1.528530
C7	C8	1.530764
C8	H31	1.097721
C8	H32	1.099940
C9	C13	1.391386
C9	C12	1.395696
C10	H34	1.091957
C10	H33	1.091058
C10	H35	1.090840
C11	H38	1.090127
C11	H37	1.091566
C11	H36	1.091495
C12	H39	1.082568
C12	C15	1.385118
C13	H40	1.081097
C13	C16	1.387653
C14	C18	1.508927
C14	H42	1.093213
C14	H41	1.098210
C15	H43	1.080337
C15	C17	1.385718
C16	C17	1.381195
C16	H44	1.082777
C18	C19	1.390731
C18	C20	1.389905
C19	H45	1.083602
C19	C21	1.387150
C20	C22	1.388069
C20	H46	1.083331
C21	C23	1.390975
C22	H47	1.082497
C22	C23	1.386619
C23	H48	1.082580
C25	C26	1.386314
C25	C27	1.389380
C26	C28	1.388369
C26	H49	1.082686
C27	C29	1.387069
C27	H50	1.083245
C28	C30	1.387512
C28	H51	1.082429
C29	H52	1.082432
C29	C30	1.389326
C30	H53	1.082156

Solvation input


CPCM Dielectric	-0.02293231Eh
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	-3928.11539037	Eh
Nuclear Repulsion	3515.39866323	Eh
Electronic Energy	-7443.51405360	Eh
One Electron Energy	-12428.59308437	Eh
Two Electron Energy	4985.07903078	Eh
Potential Energy	-7846.91169983	Eh
Kinetic Energy	3918.79630945	Eh
Virial Ratio	2.00237805
Dispersion correction	-0.030469931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.50201	59.05074	-1.45128
y	60.36160	-59.03016	1.33144
z	16.00202	-16.55190	-0.54988
μ [Debye]			5.19753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11539037	Eh
Final Single Point Energy	-3928.1458603
CPCM Dielectric	-0.02293231	Eh
Nuclear Repulsion	3515.39866323	Eh
Dispersion correction	-0.030469931	Eh

Report data

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