Halfenprox_CONF355_octanol

Title:	Halfenprox_CONF355_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460323
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_CONF355_octanol
Br	1.269044	-3.492889	-1.451365
F	2.382429	-4.614820	0.722096
F	2.173011	-2.476194	0.850218
O	-3.240156	0.457875	-1.250624
O	0.445369	-3.838851	1.183865
O	0.670647	4.340682	0.372387
C	-4.121953	-0.444073	0.792558
C	-3.695564	0.815286	0.033135
C	-2.915981	-1.369645	0.900867
C	-5.304709	-1.099621	0.080223
C	-4.585333	-0.016573	2.189639
C	-2.883671	-2.632157	0.315887
C	-1.776903	-0.950298	1.590780
C	-2.518147	1.475838	-1.905172
C	-1.759618	-3.442272	0.399755
C	-0.645050	-1.742652	1.688722
C	-0.646346	-2.983244	1.074744
C	-1.159563	1.689851	-1.287740
C	-0.799661	2.931450	-0.782848
C	-0.267774	0.625208	-1.180892
C	0.429857	3.105793	-0.159048
C	0.953850	0.807228	-0.553741
C	1.311294	2.041814	-0.028255
C	1.555089	-3.606407	0.482110
C	1.934646	4.858755	0.415797
C	2.832920	4.728906	-0.637087
C	2.269970	5.594010	1.544600
C	4.077610	5.334796	-0.542938
C	3.512894	6.205918	1.618357
C	4.424658	6.074103	0.580213
H	-4.547706	1.506873	-0.039652
H	-2.913812	1.336785	0.600154
H	-5.655507	-1.981455	0.619310
H	-6.138679	-0.396935	0.032968
H	-5.076879	-1.402362	-0.941917
H	-5.444720	0.653313	2.119195
H	-3.808628	0.507906	2.747509
H	-4.889353	-0.882692	2.779209
H	-3.739613	-3.012326	-0.223768
H	-1.752522	0.022982	2.064372
H	-2.413052	1.154148	-2.944137
H	-3.078358	2.419864	-1.915714
H	-1.759815	-4.423948	-0.056196
H	0.211106	-1.390726	2.248314
H	-1.484514	3.768891	-0.855560
H	-0.532271	-0.347779	-1.576677
H	1.640192	-0.023221	-0.452485
H	2.261535	2.159348	0.476637
H	2.571018	4.168498	-1.525816
H	1.558242	5.690255	2.355148
H	4.777269	5.231908	-1.362464
H	3.769607	6.781755	2.498270
H	5.396192	6.546130	0.643513

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	1.957813
F2	C24	1.326266
F3	C24	1.339669
O4	C14	1.409248
O4	C8	1.408253
O5	C17	1.391335
O5	C24	1.333405
O6	C21	1.365780
O6	C25	1.366740
C7	C9	1.524068
C7	C11	1.532747
C7	C10	1.528423
C7	C8	1.531181
C8	H32	1.097546
C8	H31	1.099880
C9	C13	1.396184
C9	C12	1.391827
C10	H34	1.091562
C10	H35	1.090105
C10	H33	1.091469
C11	H38	1.090955
C11	H37	1.090673
C11	H36	1.091905
C12	C15	1.388098
C12	H39	1.080922
C13	H40	1.082662
C13	C16	1.385102
C14	H41	1.092693
C14	H42	1.097785
C14	C18	1.507572
C15	C17	1.380468
C15	H43	1.082395
C16	C17	1.384211
C16	H44	1.081665
C18	C19	1.387809
C18	C20	1.392899
C19	H45	1.084259
C19	C21	1.389689
C20	C22	1.385213
C20	H46	1.083193
C21	C23	1.387836
C22	C23	1.388562
C22	H47	1.082111
C23	H48	1.082445
C25	C26	1.390080
C25	C27	1.388250
C26	C28	1.387523
C26	H49	1.082815
C27	C29	1.387347
C27	H50	1.082963
C28	C30	1.388699
C28	H51	1.082465
C29	C30	1.387960
C29	H52	1.082468
C30	H53	1.081986

Solvation input


CPCM Dielectric	-0.02221656Eh
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	-3928.11525366	Eh
Nuclear Repulsion	3466.68449425	Eh
Electronic Energy	-7394.79974791	Eh
One Electron Energy	-12330.48928416	Eh
Two Electron Energy	4935.68953625	Eh
Potential Energy	-7846.91309171	Eh
Kinetic Energy	3918.79783805	Eh
Virial Ratio	2.00237762
Dispersion correction	-0.030549307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.28056	44.43993	-0.84063
y	66.10886	-65.04351	1.06535
z	18.73634	-18.50269	0.23365
μ [Debye]			3.50014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11525366	Eh
Final Single Point Energy	-3928.14580297
CPCM Dielectric	-0.02221656	Eh
Nuclear Repulsion	3466.68449425	Eh
Dispersion correction	-0.030549307	Eh

Report data

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