Halfenprox_CONF369_water

Title:	Halfenprox_CONF369_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460423
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_CONF369_water
Br	2.225300	-3.934022	-0.240652
F	3.941231	-1.950180	0.356490
F	2.937787	-1.702520	-1.527933
O	-3.736528	0.972234	0.122595
O	1.919629	-1.250003	0.401709
O	0.663509	3.003964	1.704168
C	-3.656267	-1.238167	-0.795096
C	-4.098405	0.211015	-1.006666
C	-2.168082	-1.249825	-0.467326
C	-3.909633	-2.003937	-2.097723
C	-4.505088	-1.873935	0.305752
C	-1.672282	-1.749355	0.732789
C	-1.248118	-0.722282	-1.376799
C	-3.893687	2.361663	-0.037564
C	-0.312040	-1.754405	1.008593
C	0.112969	-0.706586	-1.117648
C	0.567297	-1.246980	0.073992
C	-2.905377	3.084304	0.834525
C	-1.576480	2.667964	0.865608
C	-3.294107	4.193810	1.575875
C	-0.650182	3.389115	1.603014
C	-2.360155	4.895842	2.325391
C	-1.031089	4.504925	2.336133
C	2.764672	-2.054644	-0.247901
C	1.407498	2.670427	0.604415
C	2.581467	1.972803	0.865278
C	1.079292	3.030927	-0.697360
C	3.424064	1.628139	-0.179489
C	1.929068	2.666908	-1.734305
C	3.099428	1.963698	-1.487155
H	-3.626222	0.623320	-1.908779
H	-5.184114	0.239957	-1.174174
H	-3.627433	-3.052095	-1.990918
H	-4.968843	-1.971091	-2.360437
H	-3.349107	-1.591030	-2.937047
H	-4.243994	-2.922566	0.456656
H	-5.557211	-1.839740	0.018773
H	-4.410952	-1.365540	1.265453
H	-2.340481	-2.153596	1.479739
H	-1.589256	-0.301182	-2.314254
H	-3.715491	2.649099	-1.082571
H	-4.916378	2.676650	0.203907
H	0.054527	-2.153058	1.945493
H	0.791946	-0.267693	-1.836160
H	-1.264214	1.791756	0.308719
H	-4.330051	4.509164	1.569555
H	-2.667715	5.756836	2.903860
H	-0.296928	5.051070	2.914327
H	2.832354	1.705683	1.884043
H	0.179854	3.589140	-0.918914
H	4.336508	1.086659	0.033293
H	1.666885	2.944406	-2.746903
H	3.754570	1.687832	-2.302362

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	1.955259
F2	C24	1.326835
F3	C24	1.338821
O4	C8	1.409127
O4	C14	1.407431
O5	C17	1.391477
O5	C24	1.335492
O6	C21	1.372719
O6	C25	1.369023
C7	C8	1.529829
C7	C9	1.523898
C7	C10	1.532134
C7	C11	1.528582
C8	H32	1.098936
C8	H31	1.098526
C9	C12	1.391267
C9	C13	1.397060
C10	H33	1.090724
C10	H34	1.091798
C10	H35	1.090480
C11	H36	1.091132
C11	H37	1.091095
C11	H38	1.090116
C12	H39	1.080664
C12	C15	1.387931
C13	C16	1.385627
C13	H40	1.082831
C14	C18	1.503165
C14	H42	1.097006
C14	H41	1.098368
C15	C17	1.379925
C15	H43	1.082163
C16	H44	1.081617
C16	C17	1.385080
C18	C20	1.389861
C18	C19	1.392937
C19	H45	1.084148
C19	C21	1.386310
C20	H46	1.082898
C20	C22	1.388124
C21	C23	1.388375
C22	H47	1.081910
C22	C23	1.385405
C23	H48	1.082393
C25	C26	1.390299
C25	C27	1.390071
C26	H49	1.082672
C26	C28	1.385749
C27	H50	1.081516
C27	C29	1.389203
C28	H51	1.082142
C28	C30	1.388517
C29	H52	1.082174
C29	C30	1.387563
C30	H53	1.081608

Solvation input


CPCM Dielectric	-0.02933936Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.10000544	Eh
Nuclear Repulsion	3588.53818113	Eh
Electronic Energy	-7516.63818656	Eh
One Electron Energy	-12575.19229679	Eh
Two Electron Energy	5058.55411023	Eh
Potential Energy	-7846.89408157	Eh
Kinetic Energy	3918.79407613	Eh
Virial Ratio	2.00237469
Dispersion correction	-0.032740551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.96930	64.77949	-2.18981
y	56.21383	-55.72389	0.48994
z	-3.05229	1.73744	-1.31485
μ [Debye]			6.61069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10000544	Eh
Final Single Point Energy	-3928.13274599
CPCM Dielectric	-0.02933936	Eh
Nuclear Repulsion	3588.53818113	Eh
Dispersion correction	-0.032740551	Eh

Report data

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