Halfenprox_CONF81_water

Title:	Halfenprox_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460447
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_CONF81_water
Br	2.048655	-3.376591	1.005577
F	3.568291	-1.214510	0.506722
F	2.547971	-1.982945	-1.222741
O	-4.323393	1.110640	-0.925420
O	1.489603	-0.752418	0.302150
O	0.705609	2.175375	-0.979502
C	-4.126791	-1.271479	-0.503861
C	-4.717876	0.070476	-0.054271
C	-2.613906	-1.216355	-0.333928
C	-4.548858	-1.569223	-1.941608
C	-4.720475	-2.359079	0.399383
C	-2.068363	-1.106233	0.947867
C	-1.730796	-1.214670	-1.409125
C	-4.070262	2.352094	-0.297060
C	-0.705264	-0.993807	1.149880
C	-0.356551	-1.094841	-1.229682
C	0.139386	-0.986781	0.054167
C	-2.682472	2.408732	0.285273
C	-1.587878	2.320974	-0.569889
C	-2.468504	2.508999	1.654430
C	-0.299025	2.323502	-0.061758
C	-1.172991	2.506415	2.156350
C	-0.080198	2.402177	1.310383
C	2.407084	-1.693122	0.077081
C	1.969696	2.649299	-0.744556
C	3.024219	1.860296	-1.182921
C	2.207448	3.887691	-0.161291
C	4.327179	2.307106	-1.018611
C	3.516410	4.315431	0.008640
C	4.580550	3.529083	-0.411843
H	-5.813484	-0.005792	-0.045145
H	-4.405963	0.275328	0.976339
H	-4.170874	-2.538758	-2.270488
H	-5.637770	-1.604897	-2.004682
H	-4.206027	-0.821885	-2.656670
H	-5.801228	-2.418843	0.259781
H	-4.539347	-2.170697	1.457954
H	-4.299950	-3.335905	0.157816
H	-2.713229	-1.089075	1.816959
H	-2.099010	-1.289157	-2.422693
H	-4.180522	3.116053	-1.069962
H	-4.815414	2.567872	0.476667
H	-0.305614	-0.890769	2.149989
H	0.292906	-1.054693	-2.093111
H	-1.735309	2.247005	-1.641378
H	-3.312077	2.583046	2.329461
H	-1.007686	2.569054	3.223919
H	0.919435	2.375863	1.723095
H	2.826643	0.909603	-1.660081
H	1.388213	4.517693	0.159892
H	5.146564	1.689208	-1.361087
H	3.700778	5.276102	0.470838
H	5.597694	3.869721	-0.273662

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	1.955670
F2	C24	1.327427
F3	C24	1.339173
O4	C14	1.414256
O4	C8	1.412961
O5	C17	1.392662
O5	C24	1.333173
O6	C25	1.370299
O6	C21	1.368753
C7	C9	1.523397
C7	C10	1.527713
C7	C11	1.533357
C7	C8	1.533739
C8	H31	1.098297
C8	H32	1.096089
C9	C12	1.397406
C9	C13	1.391379
C10	H35	1.089661
C10	H34	1.091320
C10	H33	1.091344
C11	H38	1.090589
C11	H37	1.090352
C11	H36	1.091370
C12	H39	1.082344
C12	C15	1.382566
C13	H40	1.080949
C13	C16	1.391082
C14	H41	1.092322
C14	H42	1.095657
C14	C18	1.506081
C15	C17	1.383499
C15	H43	1.081922
C16	C17	1.380543
C16	H44	1.081164
C18	C20	1.389398
C18	C19	1.391812
C19	H45	1.084111
C19	C21	1.385404
C20	C22	1.389347
C20	H46	1.082943
C21	C23	1.391706
C22	H47	1.082106
C22	C23	1.385901
C23	H48	1.081799
C25	C27	1.389366
C25	C26	1.388059
C26	H49	1.081913
C26	C28	1.387206
C27	C29	1.387523
C27	H50	1.082223
C28	C30	1.387657
C28	H51	1.081887
C29	H52	1.081900
C29	C30	1.388360
C30	H53	1.081531

Solvation input


CPCM Dielectric	-0.02876165Eh
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	-3928.09935412	Eh
Nuclear Repulsion	3650.75152177	Eh
Electronic Energy	-7578.85087589	Eh
One Electron Energy	-12699.89568107	Eh
Two Electron Energy	5121.04480519	Eh
Potential Energy	-7846.89894956	Eh
Kinetic Energy	3918.79959544	Eh
Virial Ratio	2.00237311
Dispersion correction	-0.035170875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.83958	60.35547	-1.48411
y	48.46956	-47.98921	0.48035
z	-11.20808	12.29441	1.08633
μ [Debye]			4.83171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09935412	Eh
Final Single Point Energy	-3928.13452499
CPCM Dielectric	-0.02876165	Eh
Nuclear Repulsion	3650.75152177	Eh
Dispersion correction	-0.035170875	Eh

Report data

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