Halfenprox_CONF48_water

Title:	Halfenprox_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460430
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_CONF48_water
Br	1.780722	-1.293136	2.140748
F	3.158475	-1.593024	-0.138914
F	3.307723	-3.285156	1.167415
O	-4.017124	0.260140	0.508441
O	1.508072	-3.078119	0.027760
O	1.037969	3.213579	0.573886
C	-3.524991	-0.946315	-1.607848
C	-3.781511	0.385159	-0.879586
C	-2.183489	-1.530176	-1.185038
C	-3.499566	-0.632067	-3.109540
C	-4.688558	-1.899394	-1.343021
C	-2.070980	-2.726366	-0.481836
C	-1.002505	-0.844903	-1.477710
C	-2.892374	0.369656	1.359639
C	-0.837453	-3.210282	-0.068134
C	0.240776	-1.314638	-1.086947
C	0.306799	-2.498909	-0.370858
C	-2.236875	1.723766	1.290928
C	-0.895771	1.831374	0.951980
C	-2.971340	2.879195	1.554057
C	-0.296126	3.083075	0.875197
C	-2.360497	4.120320	1.488664
C	-1.019238	4.233035	1.141318
C	2.456206	-2.393278	0.673379
C	1.545970	2.525814	-0.501206
C	2.832649	2.021196	-0.378093
C	0.836624	2.380215	-1.687519
C	3.419014	1.376125	-1.457236
C	1.431387	1.721216	-2.754131
C	2.721413	1.218001	-2.646963
H	-2.964620	1.087298	-1.085493
H	-4.687878	0.827537	-1.303922
H	-2.750571	0.117319	-3.367871
H	-3.285578	-1.530574	-3.689801
H	-4.469082	-0.249503	-3.433809
H	-4.809413	-2.145140	-0.288255
H	-4.567640	-2.835775	-1.890100
H	-5.620443	-1.442200	-1.680089
H	-2.949680	-3.302609	-0.228716
H	-1.036241	0.089975	-2.022933
H	-3.275332	0.196349	2.367860
H	-2.149072	-0.408899	1.164719
H	-0.771786	-4.137455	0.486296
H	1.125282	-0.753507	-1.356787
H	-0.321778	0.935814	0.742203
H	-4.019026	2.808062	1.818852
H	-2.930578	5.015397	1.700191
H	-0.542974	5.203030	1.078360
H	3.371033	2.137887	0.553702
H	-0.165610	2.777465	-1.788481
H	4.424300	0.987801	-1.360618
H	0.878542	1.605836	-3.677345
H	3.177828	0.706806	-3.483936

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	1.954421
F2	C24	1.339182
F3	C24	1.328382
O4	C14	1.414777
O4	C8	1.413422
O5	C24	1.335960
O5	C17	1.391919
O6	C21	1.373910
O6	C25	1.373648
C7	C9	1.522921
C7	C11	1.527214
C7	C10	1.534431
C7	C8	1.539153
C8	H31	1.096680
C8	H32	1.094194
C9	C13	1.396417
C9	C12	1.392129
C10	H33	1.090554
C10	H34	1.090783
C10	H35	1.091543
C11	H36	1.089738
C11	H38	1.091353
C11	H37	1.091204
C12	H39	1.080851
C12	C15	1.388133
C13	C16	1.385314
C13	H40	1.082776
C14	H41	1.092338
C14	C18	1.505993
C14	H42	1.093910
C15	H43	1.082291
C15	C17	1.380944
C16	H44	1.081680
C16	C17	1.385511
C18	C20	1.394164
C18	C19	1.387453
C19	C21	1.390045
C19	H45	1.084206
C20	C22	1.384845
C20	H46	1.082969
C21	C23	1.384240
C22	H47	1.082081
C22	C23	1.390083
C23	H48	1.082442
C25	C26	1.387566
C25	C27	1.389859
C26	H49	1.082458
C26	C28	1.387260
C27	C29	1.387690
C27	H50	1.082808
C28	C30	1.388201
C28	H51	1.082003
C29	C30	1.388840
C29	H52	1.082254
C30	H53	1.081739

Solvation input


CPCM Dielectric	-0.02466671Eh
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	-3928.09760187	Eh
Nuclear Repulsion	3710.76641445	Eh
Electronic Energy	-7638.86401632	Eh
One Electron Energy	-12817.78687087	Eh
Two Electron Energy	5178.92285455	Eh
Potential Energy	-7846.86646274	Eh
Kinetic Energy	3918.76886087	Eh
Virial Ratio	2.00238053
Dispersion correction	-0.036245802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.10163	56.97824	-1.12339
y	24.61156	-24.49704	0.11451
z	-41.30685	40.14006	-1.16679
μ [Debye]			4.12721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09760187	Eh
Final Single Point Energy	-3928.13384767
CPCM Dielectric	-0.02466671	Eh
Nuclear Repulsion	3710.76641445	Eh
Dispersion correction	-0.036245802	Eh

Report data

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