Halfenprox_CONF514_water

Title:	Halfenprox_CONF514_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460437
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_CONF514_water
Br	2.289323	-5.003783	-0.309616
F	2.373193	-2.336558	-0.123565
F	0.785118	-3.051796	-1.374775
O	-3.082665	1.226257	-1.212804
O	0.591427	-3.274739	0.826479
O	1.933483	3.699084	-0.510588
C	-3.405934	0.794830	1.132505
C	-3.079063	1.837774	0.060207
C	-2.354884	-0.305710	1.056528
C	-4.826904	0.269331	0.929089
C	-3.347861	1.490277	2.497690
C	-2.659574	-1.607247	0.668556
C	-1.022082	-0.016600	1.354717
C	-2.327680	1.908577	-2.195733
C	-1.677128	-2.583789	0.570558
C	-0.027803	-0.978206	1.273521
C	-0.371970	-2.257422	0.875806
C	-0.849309	1.775684	-1.942621
C	-0.140057	2.835311	-1.392214
C	-0.200740	0.565150	-2.178571
C	1.197164	2.673885	-1.050251
C	1.143759	0.428797	-1.873753
C	1.847414	1.474538	-1.290110
C	1.423738	-3.279865	-0.223033
C	1.363787	4.512585	0.437801
C	0.523261	4.020966	1.429790
C	1.702760	5.857414	0.400788
C	0.007991	4.895555	2.375326
C	1.191000	6.717973	1.361802
C	0.333874	6.245082	2.345753
H	-3.818672	2.649796	0.096630
H	-2.104364	2.285854	0.286568
H	-5.090444	-0.469763	1.687417
H	-5.535567	1.094469	1.018033
H	-4.981370	-0.188197	-0.047977
H	-3.550995	0.780827	3.300883
H	-4.099160	2.280037	2.555155
H	-2.377821	1.948743	2.694285
H	-3.675896	-1.886345	0.428829
H	-0.734531	0.981679	1.657537
H	-2.591544	1.451791	-3.151120
H	-2.609248	2.967308	-2.247956
H	-1.934567	-3.590629	0.268291
H	0.991595	-0.722769	1.529162
H	-0.641253	3.781252	-1.222590
H	-0.745676	-0.268405	-2.604843
H	1.653914	-0.501847	-2.077347
H	2.891810	1.359824	-1.029465
H	0.270303	2.969572	1.474634
H	2.364157	6.225992	-0.372958
H	-0.651851	4.512001	3.142772
H	1.457906	7.766032	1.330360
H	-0.073337	6.920609	3.085977

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	1.930965
F2	C24	1.342083
F3	C24	1.336548
O4	C8	1.412276
O4	C14	1.414819
O5	C17	1.401963
O5	C24	1.339494
O6	C21	1.372747
O6	C25	1.373237
C7	C10	1.528621
C7	C9	1.523702
C7	C11	1.533215
C7	C8	1.531143
C8	H31	1.098967
C8	H32	1.096382
C9	C13	1.396017
C9	C12	1.391890
C10	H34	1.091314
C10	H33	1.091226
C10	H35	1.089885
C11	H38	1.090788
C11	H37	1.091546
C11	H36	1.090734
C12	H39	1.080868
C12	C15	1.388682
C13	H40	1.082103
C13	C16	1.385594
C14	H41	1.091349
C14	C18	1.505758
C14	H42	1.096777
C15	H43	1.082297
C15	C17	1.379539
C16	H44	1.081560
C16	C17	1.383120
C18	C20	1.393451
C18	C19	1.388811
C19	H45	1.083870
C19	C21	1.389661
C20	C22	1.385346
C20	H46	1.083271
C21	C23	1.385204
C22	H47	1.080651
C22	C23	1.389008
C23	H48	1.082524
C25	C27	1.387385
C25	C26	1.390042
C26	H49	1.082325
C26	C28	1.387245
C27	C29	1.387807
C27	H50	1.082580
C28	C30	1.388631
C28	H51	1.082349
C29	C30	1.387966
C29	H52	1.081968
C30	H53	1.081707

Solvation input


CPCM Dielectric	-0.02941413Eh
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	-3928.09801741	Eh
Nuclear Repulsion	3514.67213746	Eh
Electronic Energy	-7442.77015487	Eh
One Electron Energy	-12426.22606279	Eh
Two Electron Energy	4983.45590792	Eh
Potential Energy	-7846.90363353	Eh
Kinetic Energy	3918.80561612	Eh
Virial Ratio	2.00237123
Dispersion correction	-0.033327505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.82513	56.53206	-1.29307
y	90.88538	-89.52125	1.36413
z	14.79733	-14.11870	0.67862
μ [Debye]			5.07941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09801741	Eh
Final Single Point Energy	-3928.13134491
CPCM Dielectric	-0.02941413	Eh
Nuclear Repulsion	3514.67213746	Eh
Dispersion correction	-0.033327505	Eh

Report data

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