Halfenprox_CONF146_water

Title:	Halfenprox_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418797
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_CONF146_water
Br	2.568742	-2.959657	0.690499
F	2.408377	-0.778219	-0.872930
F	2.882417	-2.575879	-1.949030
O	-4.413577	0.650522	-0.562850
O	0.847600	-2.282524	-1.380560
O	0.299943	3.811423	-0.029375
C	-3.962413	-0.819856	1.300583
C	-4.234963	0.615569	0.838158
C	-2.662427	-1.275792	0.652596
C	-5.146244	-1.716752	0.940046
C	-3.831084	-0.800002	2.827182
C	-1.454132	-0.685793	1.021540
C	-2.621872	-2.224629	-0.365000
C	-4.002271	1.857405	-1.173626
C	-0.256207	-0.998278	0.399462
C	-1.433996	-2.560760	-0.997037
C	-0.260651	-1.935398	-0.620614
C	-2.506402	1.920442	-1.342289
C	-1.747112	2.816393	-0.601791
C	-1.865111	1.040479	-2.212601
C	-0.364990	2.849971	-0.745720
C	-0.486752	1.077066	-2.344031
C	0.276867	1.982382	-1.617195
C	2.105429	-2.077894	-0.995849
C	1.568895	3.571104	0.436733
C	1.899508	2.386817	1.083475
C	2.501498	4.588417	0.298920
C	3.183378	2.222727	1.582311
C	3.777775	4.418034	0.817949
C	4.126656	3.234387	1.453445
H	-5.133995	0.997842	1.340823
H	-3.400260	1.255527	1.148531
H	-5.354087	-1.750972	-0.129040
H	-4.981851	-2.741388	1.278398
H	-6.047136	-1.349110	1.434462
H	-3.588454	-1.792515	3.208837
H	-4.772547	-0.489628	3.283803
H	-3.060441	-0.111338	3.174382
H	-1.427744	0.065668	1.800185
H	-3.523956	-2.722298	-0.691632
H	-4.486375	1.885988	-2.152153
H	-4.357642	2.728952	-0.611381
H	0.635203	-0.480322	0.716949
H	-1.427388	-3.294926	-1.792317
H	-2.230731	3.501785	0.084650
H	-2.443159	0.330669	-2.791593
H	0.009430	0.397159	-3.024469
H	1.351607	2.007853	-1.742813
H	1.161772	1.605995	1.213086
H	2.228816	5.507714	-0.203554
H	3.441282	1.300172	2.085891
H	4.503201	5.214215	0.714409
H	5.124358	3.102633	1.850043

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	1.958554
F2	C24	1.340165
F3	C24	1.326745
O4	C8	1.412780
O4	C14	1.413784
O5	C24	1.331169
O5	C17	1.387889
O6	C25	1.373044
O6	C21	1.371013
C7	C11	1.532366
C7	C9	1.522409
C7	C10	1.528354
C7	C8	1.532503
C8	H32	1.096634
C8	H31	1.098664
C9	C12	1.394344
C9	C13	1.391919
C10	H33	1.089640
C10	H35	1.091428
C10	H34	1.091506
C11	H38	1.090274
C11	H36	1.090693
C11	H37	1.091415
C12	H39	1.082441
C12	C15	1.385515
C13	C16	1.386905
C13	H40	1.080795
C14	C18	1.506667
C14	H41	1.092103
C14	H42	1.096359
C15	H43	1.078744
C15	C17	1.385196
C16	H44	1.082365
C16	C17	1.381850
C18	C19	1.388376
C18	C20	1.393927
C19	H45	1.083905
C19	C21	1.390002
C20	H46	1.083144
C20	C22	1.385094
C21	C23	1.387141
C22	C23	1.389605
C22	H47	1.082343
C23	H48	1.082356
C25	C27	1.386963
C25	C26	1.389286
C26	C28	1.387114
C26	H49	1.082006
C27	H50	1.082563
C27	C29	1.388274
C28	C30	1.389185
C28	H51	1.082227
C29	H52	1.082066
C29	C30	1.388018
C30	H53	1.081692

Solvation input


CPCM Dielectric	-0.02827321Eh
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	-3928.09882012	Eh
Nuclear Repulsion	3614.25752749	Eh
Electronic Energy	-7542.35634761	Eh
One Electron Energy	-12625.56351480	Eh
Two Electron Energy	5083.20716720	Eh
Potential Energy	-7846.88348805	Eh
Kinetic Energy	3918.78466793	Eh
Virial Ratio	2.00237680
Dispersion correction	-0.034040337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.38769	63.63712	-0.75058
y	45.20342	-44.84831	0.35511
z	6.00467	-5.16689	0.83778
μ [Debye]			2.99819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09882012	Eh
Final Single Point Energy	-3928.13286046
CPCM Dielectric	-0.02827321	Eh
Nuclear Repulsion	3614.25752749	Eh
Dispersion correction	-0.034040337	Eh

Report data

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