Halfenprox_CONF339_octanol

Title:	Halfenprox_CONF339_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418862
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_CONF339_octanol
Br	0.493371	-2.893859	3.099045
F	1.682682	-3.917776	0.933822
F	1.033443	-5.417739	2.328821
O	-2.656526	1.190068	-0.000943
O	-0.450881	-4.534709	1.066792
O	2.511002	3.554600	-1.661128
C	-3.503882	-0.465180	-1.515267
C	-2.773104	0.870607	-1.366637
C	-2.695744	-1.546782	-0.807689
C	-3.599992	-0.781224	-3.012426
C	-4.924264	-0.336475	-0.964867
C	-3.183469	-2.258517	0.284340
C	-1.406873	-1.851636	-1.250014
C	-1.862887	2.323539	0.247370
C	-2.421224	-3.233109	0.914609
C	-0.632602	-2.826360	-0.643094
C	-1.151126	-3.505424	0.446922
C	-0.392408	2.069360	0.027619
C	0.364906	2.957271	-0.724478
C	0.214054	0.942918	0.579682
C	1.726880	2.734666	-0.899799
C	1.566739	0.719245	0.380382
C	2.334459	1.615374	-0.350977
C	0.675483	-4.285705	1.735221
C	2.262704	4.899783	-1.707900
C	2.024301	5.644244	-0.558391
C	2.317418	5.514168	-2.950763
C	1.829799	7.013253	-0.666612
C	2.133500	6.886914	-3.042481
C	1.882673	7.640719	-1.904742
H	-1.786023	0.808956	-1.843871
H	-3.333045	1.654332	-1.898076
H	-4.094514	-1.739732	-3.176512
H	-4.183668	-0.015824	-3.527934
H	-2.622920	-0.825536	-3.495000
H	-5.491093	-1.258662	-1.105316
H	-5.454401	0.453194	-1.500607
H	-4.954143	-0.085254	0.095286
H	-4.174852	-2.065559	0.669814
H	-0.981032	-1.325310	-2.094751
H	-2.188711	3.179207	-0.359303
H	-2.034811	2.593045	1.292784
H	-2.820281	-3.775437	1.762349
H	0.348287	-3.050221	-1.038506
H	-0.115736	3.818063	-1.175075
H	-0.368271	0.242144	1.164622
H	2.038033	-0.157161	0.807345
H	3.393663	1.445971	-0.498890
H	1.993218	5.167604	0.413511
H	2.507033	4.922141	-3.837486
H	1.642516	7.592861	0.228180
H	2.179175	7.365047	-4.012514
H	1.733204	8.709708	-1.980752

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	1.957145
F2	C24	1.338679
F3	C24	1.327402
O4	C14	1.405802
O4	C8	1.407397
O5	C17	1.390687
O5	C24	1.333228
O6	C25	1.368706
O6	C21	1.366295
C7	C10	1.533169
C7	C11	1.528722
C7	C8	1.529854
C7	C9	1.524341
C8	H32	1.100085
C8	H31	1.098127
C9	C13	1.396344
C9	C12	1.391751
C10	H34	1.091908
C10	H35	1.090647
C10	H33	1.090969
C11	H38	1.089922
C11	H37	1.091623
C11	H36	1.091536
C12	C15	1.388555
C12	H39	1.081047
C13	C16	1.384895
C13	H40	1.082562
C14	C18	1.508379
C14	H41	1.098354
C14	H42	1.093198
C15	C17	1.380592
C15	H43	1.082603
C16	C17	1.384966
C16	H44	1.081022
C18	C20	1.393356
C18	C19	1.388366
C19	C21	1.391138
C19	H45	1.083982
C20	H46	1.082747
C20	C22	1.385463
C21	C23	1.386785
C22	C23	1.388282
C22	H47	1.082822
C23	H48	1.082815
C25	C26	1.390118
C25	C27	1.387505
C26	C28	1.386985
C26	H49	1.082934
C27	H50	1.082925
C27	C29	1.388045
C28	H51	1.082438
C28	C30	1.389055
C29	H52	1.082433
C29	C30	1.387655
C30	H53	1.082061

Solvation input


CPCM Dielectric	-0.02273397Eh
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	-3928.11664133	Eh
Nuclear Repulsion	3409.46309548	Eh
Electronic Energy	-7337.57973680	Eh
One Electron Energy	-12215.93215244	Eh
Two Electron Energy	4878.35241564	Eh
Potential Energy	-7846.90357367	Eh
Kinetic Energy	3918.78693234	Eh
Virial Ratio	2.00238076
Dispersion correction	-0.029080678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.81793	31.66355	-1.15439
y	67.14041	-65.63129	1.50913
z	-56.71693	55.70620	-1.01073
μ [Debye]			5.47027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11664133	Eh
Final Single Point Energy	-3928.145722
CPCM Dielectric	-0.02273397	Eh
Nuclear Repulsion	3409.46309548	Eh
Dispersion correction	-0.029080678	Eh

Report data

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