Halfenprox_CONF355_water

Title:	Halfenprox_CONF355_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460419
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_CONF355_water
Br	1.248765	-3.410201	-1.471303
F	2.378383	-4.601971	0.656166
F	2.181153	-2.466923	0.845869
O	-3.235390	0.441097	-1.262211
O	0.448829	-3.830654	1.161934
O	0.662199	4.327067	0.387272
C	-4.121687	-0.436811	0.793989
C	-3.694740	0.812763	0.019775
C	-2.917436	-1.363237	0.902714
C	-5.311377	-1.097766	0.098676
C	-4.575413	0.008385	2.188417
C	-2.888097	-2.625437	0.316567
C	-1.775783	-0.942774	1.587759
C	-2.500668	1.453721	-1.916572
C	-1.762844	-3.434366	0.393597
C	-0.642664	-1.734355	1.679503
C	-0.647622	-2.973816	1.063830
C	-1.148981	1.665986	-1.284985
C	-0.794417	2.910417	-0.782811
C	-0.259153	0.601558	-1.161939
C	0.428357	3.087124	-0.147961
C	0.957265	0.787411	-0.525139
C	1.310530	2.025598	-0.004788
C	1.554612	-3.582962	0.452202
C	1.928967	4.851120	0.425563
C	2.824530	4.717721	-0.628756
C	2.262931	5.593353	1.549962
C	4.067246	5.329204	-0.540754
C	3.503954	6.210414	1.617552
C	4.413760	6.076420	0.577622
H	-4.545735	1.503240	-0.063347
H	-2.912492	1.338921	0.580897
H	-5.656663	-1.972890	0.651386
H	-6.143312	-0.393355	0.051935
H	-5.094091	-1.414674	-0.921229
H	-5.431446	0.681302	2.112456
H	-3.792820	0.534881	2.735489
H	-4.881173	-0.850477	2.787078
H	-3.746838	-3.005512	-0.218448
H	-1.750792	0.030783	2.060535
H	-2.385445	1.125840	-2.951797
H	-3.057191	2.398647	-1.935778
H	-1.763162	-4.414771	-0.064574
H	0.217028	-1.381672	2.232912
H	-1.480208	3.745715	-0.866809
H	-0.520191	-0.375191	-1.551103
H	1.641405	-0.043077	-0.411217
H	2.256033	2.147056	0.507738
H	2.563103	4.150316	-1.512953
H	1.552990	5.691992	2.361535
H	4.765432	5.224199	-1.360856
H	3.759942	6.792449	2.493236
H	5.383119	6.552921	0.635808

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	1.955316
F2	C24	1.326114
F3	C24	1.339056
O4	C14	1.411882
O4	C8	1.411604
O5	C17	1.394991
O5	C24	1.337096
O6	C21	1.370626
O6	C25	1.371422
C7	C9	1.523255
C7	C11	1.532480
C7	C10	1.528294
C7	C8	1.530727
C8	H32	1.097093
C8	H31	1.099027
C9	C13	1.396226
C9	C12	1.391969
C10	H34	1.091098
C10	H35	1.089885
C10	H33	1.091125
C11	H38	1.090655
C11	H37	1.090384
C11	H36	1.091503
C12	C15	1.387982
C12	H39	1.080803
C13	H40	1.082569
C13	C16	1.385271
C14	H41	1.092004
C14	H42	1.096801
C14	C18	1.506989
C15	C17	1.380231
C15	H43	1.082181
C16	C17	1.383959
C16	H44	1.081535
C18	C19	1.387985
C18	C20	1.392818
C19	H45	1.084015
C19	C21	1.389041
C20	C22	1.385543
C20	H46	1.083341
C21	C23	1.387647
C22	C23	1.388765
C22	H47	1.082006
C23	H48	1.082317
C25	C26	1.389754
C25	C27	1.388062
C26	C28	1.387804
C26	H49	1.082634
C27	C29	1.387613
C27	H50	1.082773
C28	C30	1.388945
C28	H51	1.082154
C29	C30	1.388220
C29	H52	1.082182
C30	H53	1.081710

Solvation input


CPCM Dielectric	-0.02636148Eh
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	-3928.10014173	Eh
Nuclear Repulsion	3475.21650204	Eh
Electronic Energy	-7403.31664378	Eh
One Electron Energy	-12347.74029979	Eh
Two Electron Energy	4944.42365601	Eh
Potential Energy	-7846.88503846	Eh
Kinetic Energy	3918.78489673	Eh
Virial Ratio	2.00237707
Dispersion correction	-0.030789120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.03372	44.20179	-0.83193
y	65.17135	-64.04631	1.12503
z	19.10288	-18.84781	0.25507
μ [Debye]			3.61514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10014173	Eh
Final Single Point Energy	-3928.13093085
CPCM Dielectric	-0.02636148	Eh
Nuclear Repulsion	3475.21650204	Eh
Dispersion correction	-0.030789120	Eh

Report data

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