Halfenprox_CONF254_water

Title:	Halfenprox_CONF254_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460405
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_CONF254_water
Br	2.235643	-4.167267	0.136081
F	3.993629	-2.292158	0.911404
F	3.361971	-2.086543	-1.127918
O	-3.620318	1.193736	-0.137023
O	2.069308	-1.428918	0.564480
O	0.554524	3.662790	1.196609
C	-3.400998	-1.021705	-1.017249
C	-4.189518	-0.093219	-0.095859
C	-1.928944	-1.079835	-0.619552
C	-3.583916	-0.555680	-2.465291
C	-3.997555	-2.426799	-0.867750
C	-1.520600	-0.947760	0.708730
C	-0.938334	-1.336277	-1.564496
C	-4.072201	2.069469	0.868106
C	-0.190767	-1.074500	1.075441
C	0.401050	-1.463589	-1.221335
C	0.761506	-1.342601	0.108559
C	-3.077332	3.185179	1.018273
C	-1.716457	2.895981	1.017707
C	-3.496563	4.500687	1.183443
C	-0.795105	3.921277	1.161638
C	-2.564092	5.514827	1.352192
C	-1.205607	5.235404	1.330918
C	2.932573	-2.341523	0.115563
C	1.131711	2.896234	0.217321
C	2.307894	2.240675	0.559869
C	0.624760	2.806175	-1.074285
C	2.984908	1.501160	-0.398375
C	1.306683	2.049515	-2.017350
C	2.486476	1.395889	-1.689924
H	-5.236512	-0.072595	-0.427703
H	-4.199067	-0.477686	0.932552
H	-3.204397	-1.286099	-3.179892
H	-4.646489	-0.428932	-2.679706
H	-3.085988	0.393660	-2.665109
H	-5.056197	-2.429022	-1.136323
H	-3.908837	-2.792873	0.156512
H	-3.487695	-3.135262	-1.521852
H	-2.237513	-0.749415	1.494177
H	-1.193281	-1.444934	-2.609367
H	-5.064344	2.474341	0.632179
H	-4.169331	1.536282	1.823785
H	0.101369	-0.970222	2.112419
H	1.122895	-1.645481	-2.004230
H	-1.371984	1.874739	0.906025
H	-4.553991	4.734399	1.176876
H	-2.895992	6.536510	1.481443
H	-0.475048	6.025979	1.444412
H	2.694466	2.318731	1.568164
H	-0.284792	3.319368	-1.357883
H	3.902377	0.995916	-0.125799
H	0.907712	1.978714	-3.020820
H	3.010172	0.809933	-2.433123

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	1.954347
F2	C24	1.327268
F3	C24	1.340016
O4	C14	1.407619
O4	C8	1.407813
O5	C17	1.387682
O5	C24	1.334017
O6	C25	1.371043
O6	C21	1.374604
C7	C11	1.533792
C7	C10	1.532144
C7	C8	1.527354
C7	C9	1.525937
C8	H31	1.098518
C8	H32	1.097969
C9	C12	1.395895
C9	C13	1.392835
C10	H34	1.091375
C10	H33	1.090046
C10	H35	1.090461
C11	H37	1.091327
C11	H38	1.090746
C11	H36	1.092181
C12	H39	1.081773
C12	C15	1.385278
C13	H40	1.080999
C13	C16	1.388495
C14	C18	1.502373
C14	H41	1.097238
C14	H42	1.098656
C15	C17	1.383316
C15	H43	1.082377
C16	C17	1.383179
C16	H44	1.080310
C18	C20	1.390538
C18	C19	1.391264
C19	H45	1.083545
C19	C21	1.385943
C20	C22	1.387969
C20	H46	1.082967
C21	C23	1.387118
C22	C23	1.387087
C22	H47	1.081989
C23	H48	1.082408
C25	C26	1.389425
C25	C27	1.390452
C26	H49	1.082677
C26	C28	1.386889
C27	C29	1.388137
C27	H50	1.082164
C28	H51	1.082275
C28	C30	1.388386
C29	C30	1.387929
C29	H52	1.082193
C30	H53	1.081641

Solvation input


CPCM Dielectric	-0.02929931Eh
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	-3928.09930655	Eh
Nuclear Repulsion	3577.84363036	Eh
Electronic Energy	-7505.94293691	Eh
One Electron Energy	-12553.64181408	Eh
Two Electron Energy	5047.69887717	Eh
Potential Energy	-7846.87923675	Eh
Kinetic Energy	3918.77993020	Eh
Virial Ratio	2.00237813
Dispersion correction	-0.033327498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.18920	65.75682	-2.43238
y	59.82923	-60.08641	-0.25718
z	-9.78889	9.59478	-0.19410
μ [Debye]			6.23663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09930655	Eh
Final Single Point Energy	-3928.13263405
CPCM Dielectric	-0.02929931	Eh
Nuclear Repulsion	3577.84363036	Eh
Dispersion correction	-0.033327498	Eh

Report data

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