Halfenprox_CONF218_water

Title:	Halfenprox_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460398
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_CONF218_water
Br	1.669578	-3.945633	1.536250
F	2.653188	-2.407143	-0.430434
F	2.209395	-4.411106	-1.051160
O	-3.663530	1.417440	-0.828815
O	0.566969	-3.057293	-0.854343
O	1.765437	3.118979	-1.411818
C	-3.318972	0.477152	1.370039
C	-3.293485	1.735793	0.496288
C	-2.280567	-0.497493	0.827948
C	-4.727215	-0.117404	1.387701
C	-2.966899	0.904052	2.799099
C	-2.625021	-1.659788	0.143612
C	-0.920736	-0.212606	0.955343
C	-3.065761	2.231939	-1.818075
C	-1.658156	-2.507297	-0.378559
C	0.063366	-1.034389	0.429271
C	-0.321978	-2.187457	-0.235153
C	-1.625516	1.854383	-2.045598
C	-0.603430	2.695189	-1.626223
C	-1.310743	0.628046	-2.629085
C	0.722856	2.305517	-1.778795
C	0.013729	0.257710	-2.792909
C	1.039650	1.088478	-2.359898
C	1.749805	-3.391550	-0.335112
C	1.671565	3.867705	-0.264591
C	2.165788	5.162974	-0.308315
C	1.157700	3.343797	0.915358
C	2.143432	5.940055	0.842043
C	1.129289	4.135819	2.053711
C	1.619391	5.435140	2.023862
H	-3.985693	2.482063	0.909692
H	-2.290020	2.177396	0.537253
H	-4.770837	-1.010667	2.013099
H	-5.425505	0.609634	1.805370
H	-5.095452	-0.388136	0.398682
H	-3.731580	1.576743	3.191072
H	-2.013147	1.429443	2.858266
H	-2.914032	0.039595	3.461956
H	-3.661491	-1.934831	0.008123
H	-0.601102	0.684243	1.469099
H	-3.643159	2.077092	-2.731485
H	-3.144431	3.294332	-1.559627
H	-1.948298	-3.407777	-0.904383
H	1.098448	-0.741521	0.532878
H	-0.849296	3.653191	-1.183075
H	-2.101554	-0.034085	-2.959630
H	0.258280	-0.693415	-3.247535
H	2.075019	0.793958	-2.474955
H	2.567745	5.557628	-1.232724
H	0.787061	2.327785	0.953979
H	2.530861	6.949763	0.806974
H	0.725139	3.727125	2.970649
H	1.596085	6.047118	2.915485

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	1.953315
F2	C24	1.339494
F3	C24	1.327947
O4	C8	1.412154
O4	C14	1.413991
O5	C17	1.389330
O5	C24	1.334327
O6	C21	1.372358
O6	C25	1.373147
C7	C9	1.523837
C7	C10	1.528711
C7	C8	1.532406
C7	C11	1.532453
C8	H31	1.098624
C8	H32	1.097102
C9	C13	1.395181
C9	C12	1.392083
C10	H34	1.091165
C10	H33	1.091304
C10	H35	1.089520
C11	H37	1.090495
C11	H36	1.091280
C11	H38	1.090624
C12	H39	1.080868
C12	C15	1.387718
C13	C16	1.385834
C13	H40	1.081873
C14	C18	1.506194
C14	H41	1.091643
C14	H42	1.096204
C15	H43	1.082376
C15	C17	1.381389
C16	H44	1.080695
C16	C17	1.385466
C18	C19	1.388341
C18	C20	1.394074
C19	C21	1.390740
C19	H45	1.083789
C20	H46	1.083079
C20	C22	1.384996
C21	C23	1.385360
C22	C23	1.389312
C22	H47	1.082187
C23	H48	1.082575
C25	C27	1.389538
C25	C26	1.387044
C26	H49	1.082522
C26	C28	1.388409
C27	C29	1.387067
C27	H50	1.082195
C28	H51	1.082054
C28	C30	1.387896
C29	C30	1.389002
C29	H52	1.082194
C30	H53	1.081689

Solvation input


CPCM Dielectric	-0.02914544Eh
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	-3928.09914264	Eh
Nuclear Repulsion	3564.69576453	Eh
Electronic Energy	-7492.79490717	Eh
One Electron Energy	-12526.25293341	Eh
Two Electron Energy	5033.45802624	Eh
Potential Energy	-7846.88129913	Eh
Kinetic Energy	3918.78215649	Eh
Virial Ratio	2.00237752
Dispersion correction	-0.033660825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.13447	50.95926	-1.17521
y	76.44927	-75.00941	1.43986
z	-5.49097	6.45114	0.96017
μ [Debye]			5.31731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09914264	Eh
Final Single Point Energy	-3928.13280347
CPCM Dielectric	-0.02914544	Eh
Nuclear Repulsion	3564.69576453	Eh
Dispersion correction	-0.033660825	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License