Halfenprox_CONF30_water

Title:	Halfenprox_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460411
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_CONF30_water
Br	1.936274	-3.637935	1.317628
F	1.993007	-1.069527	2.119925
F	3.631084	-1.611855	0.842861
O	-3.620125	1.592454	-1.153520
O	1.748294	-1.251926	-0.084937
O	1.404962	1.911228	0.429764
C	-3.794875	-0.810010	-1.334679
C	-4.287935	0.460337	-0.635441
C	-2.318249	-0.987278	-1.007598
C	-4.057542	-0.709502	-2.837106
C	-4.609414	-1.987647	-0.789348
C	-1.921222	-1.238711	0.304982
C	-1.312590	-0.853130	-1.960643
C	-3.423555	2.632909	-0.217677
C	-0.588672	-1.344277	0.672813
C	0.027284	-0.966268	-1.621797
C	0.381354	-1.207491	-0.307093
C	-2.239572	2.366372	0.675354
C	-0.968078	2.288892	0.108711
C	-2.398608	2.156406	2.039038
C	0.131075	2.034244	0.914084
C	-1.291873	1.883180	2.834478
C	-0.024774	1.826870	2.280730
C	2.320954	-1.740646	1.009031
C	1.810389	2.584648	-0.692958
C	2.641676	1.900345	-1.569495
C	1.479459	3.914727	-0.924173
C	3.139049	2.551374	-2.689379
C	1.974474	4.548565	-2.054931
C	2.802424	3.873776	-2.942427
H	-5.371000	0.563670	-0.786426
H	-4.125892	0.364230	0.444673
H	-3.742880	-1.617552	-3.354251
H	-5.127080	-0.585863	-3.014299
H	-3.550563	0.131436	-3.309717
H	-4.273039	-2.927615	-1.228679
H	-5.665436	-1.865735	-1.036948
H	-4.538339	-2.081628	0.294755
H	-2.660214	-1.338462	1.089523
H	-1.555261	-0.656375	-2.995379
H	-3.254679	3.542649	-0.797778
H	-4.321692	2.799513	0.387673
H	-0.357422	-1.509566	1.714340
H	0.792973	-0.858876	-2.379547
H	-0.850259	2.433799	-0.958660
H	-3.385939	2.207556	2.480948
H	-1.416644	1.715972	3.896309
H	0.840450	1.622319	2.898311
H	2.908259	0.870711	-1.369935
H	0.845428	4.457617	-0.234998
H	3.789610	2.015577	-3.368055
H	1.713075	5.582726	-2.236950
H	3.186074	4.376372	-3.820048

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	1.960336
F2	C24	1.338669
F3	C24	1.326891
O4	C14	1.413148
O4	C8	1.412822
O5	C17	1.385588
O5	C24	1.327988
O6	C25	1.370536
O6	C21	1.368388
C7	C10	1.528523
C7	C11	1.532217
C7	C9	1.522771
C7	C8	1.531608
C8	H32	1.096422
C8	H31	1.098410
C9	C12	1.394172
C9	C13	1.391992
C10	H35	1.089755
C10	H33	1.091332
C10	H34	1.091144
C11	H36	1.090734
C11	H37	1.091490
C11	H38	1.090488
C12	H39	1.082388
C12	C15	1.386410
C13	H40	1.080870
C13	C16	1.386679
C14	H41	1.092091
C14	H42	1.095836
C14	C18	1.506772
C15	C17	1.385596
C15	H43	1.079618
C16	H44	1.082588
C16	C17	1.382751
C18	C19	1.394197
C18	C20	1.388889
C19	H45	1.083587
C19	C21	1.386221
C20	H46	1.082923
C20	C22	1.390050
C21	C23	1.391048
C22	H47	1.082133
C22	C23	1.383961
C23	H48	1.082525
C25	C26	1.388390
C25	C27	1.389995
C26	C28	1.387573
C26	H49	1.082145
C27	H50	1.082445
C27	C29	1.387589
C28	H51	1.082086
C28	C30	1.387839
C29	H52	1.082104
C29	C30	1.388701
C30	H53	1.081669

Solvation input


CPCM Dielectric	-0.02758960Eh
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	-3928.09927304	Eh
Nuclear Repulsion	3662.79571325	Eh
Electronic Energy	-7590.89498629	Eh
One Electron Energy	-12723.85428112	Eh
Two Electron Energy	5132.95929483	Eh
Potential Energy	-7846.89376707	Eh
Kinetic Energy	3918.79449403	Eh
Virial Ratio	2.00237440
Dispersion correction	-0.034986849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.16822	59.22676	-1.94146
y	54.52015	-53.98661	0.53354
z	-31.62117	31.53168	-0.08950
μ [Debye]			5.12281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09927304	Eh
Final Single Point Energy	-3928.13425989
CPCM Dielectric	-0.0275896	Eh
Nuclear Repulsion	3662.79571325	Eh
Dispersion correction	-0.034986849	Eh

Report data

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