Halfenprox_CONF348_octanol

Title:	Halfenprox_CONF348_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412043
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_CONF348_octanol
Br	1.271426	-3.620658	-1.414106
F	2.422979	-4.607535	0.802328
F	2.261185	-2.464940	0.789980
O	-3.290920	0.513422	-1.225674
O	0.512955	-3.762064	1.257961
O	0.669248	4.264115	0.463836
C	-4.084506	-0.407469	0.846178
C	-3.715832	0.859830	0.071316
C	-2.858316	-1.309981	0.929897
C	-5.273751	-1.091732	0.172587
C	-4.511174	0.014842	2.256829
C	-2.844071	-2.606585	0.424345
C	-1.691838	-0.844885	1.540378
C	-2.588897	1.540615	-1.889024
C	-1.714839	-3.409611	0.516400
C	-0.553990	-1.628225	1.643082
C	-0.577236	-2.908621	1.117392
C	-1.204905	1.727854	-1.321066
C	-0.836106	2.930295	-0.733923
C	-0.298028	0.670438	-1.336352
C	0.419367	3.072810	-0.154910
C	0.951131	0.821540	-0.757339
C	1.319506	2.016693	-0.153373
C	1.608172	-3.601114	0.514375
C	1.926708	4.798420	0.494969
C	2.781828	4.766157	-0.600473
C	2.299505	5.448575	1.663462
C	4.022027	5.381622	-0.508977
C	3.536823	6.071608	1.735059
C	4.406427	6.035546	0.654044
H	-4.589628	1.526215	0.024715
H	-2.933400	1.407535	0.611447
H	-5.603243	-1.966879	0.735413
H	-6.117424	-0.400387	0.129654
H	-5.062461	-1.411795	-0.847971
H	-5.386062	0.667050	2.215025
H	-3.724543	0.555086	2.785123
H	-4.776851	-0.855883	2.858196
H	-3.720558	-3.022157	-0.052684
H	-1.653754	0.155081	1.953874
H	-2.528549	1.240719	-2.937599
H	-3.141128	2.488707	-1.855937
H	-1.731715	-4.419523	0.127201
H	0.322799	-1.240269	2.143439
H	-1.532354	3.761087	-0.709448
H	-0.571360	-0.273351	-1.792268
H	1.651765	-0.003332	-0.757517
H	2.292526	2.109401	0.311486
H	2.490051	4.273181	-1.519248
H	1.620731	5.470661	2.506885
H	4.688434	5.353735	-1.361463
H	3.822287	6.581255	2.646332
H	5.373960	6.515776	0.715089

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	1.957759
F2	C24	1.326541
F3	C24	1.339132
O4	C14	1.409963
O4	C8	1.408095
O5	C17	1.391632
O5	C24	1.333539
O6	C21	1.365465
O6	C25	1.366622
C7	C9	1.524821
C7	C11	1.533078
C7	C10	1.528478
C7	C8	1.530483
C8	H32	1.097234
C8	H31	1.099891
C9	C13	1.396307
C9	C12	1.391750
C10	H34	1.091598
C10	H35	1.090240
C10	H33	1.091430
C11	H38	1.091049
C11	H37	1.090755
C11	H36	1.092040
C12	C15	1.388701
C12	H39	1.080965
C13	H40	1.082756
C13	C16	1.385232
C14	H41	1.092286
C14	H42	1.097694
C14	C18	1.507670
C15	C17	1.380697
C15	H43	1.082443
C16	C17	1.384306
C16	H44	1.081492
C18	C19	1.388025
C18	C20	1.393122
C19	H45	1.084240
C19	C21	1.389885
C20	C22	1.385094
C20	H46	1.083193
C21	C23	1.387673
C22	C23	1.388836
C22	H47	1.082267
C23	H48	1.082338
C25	C26	1.390059
C25	C27	1.388184
C26	C28	1.387538
C26	H49	1.082731
C27	C29	1.387174
C27	H50	1.082859
C28	C30	1.388524
C28	H51	1.082409
C29	C30	1.387842
C29	H52	1.082427
C30	H53	1.081881

Solvation input


CPCM Dielectric	-0.02251162Eh
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	-3928.11556231	Eh
Nuclear Repulsion	3461.82936297	Eh
Electronic Energy	-7389.94492528	Eh
One Electron Energy	-12320.80345058	Eh
Two Electron Energy	4930.85852529	Eh
Potential Energy	-7846.90741544	Eh
Kinetic Energy	3918.79185312	Eh
Virial Ratio	2.00237923
Dispersion correction	-0.030372080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.34332	44.50249	-0.84083
y	67.77333	-66.66849	1.10484
z	18.68920	-18.48342	0.20578
μ [Debye]			3.56759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11556231	Eh
Final Single Point Energy	-3928.14593439
CPCM Dielectric	-0.02251162	Eh
Nuclear Repulsion	3461.82936297	Eh
Dispersion correction	-0.030372080	Eh

Report data

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