Halfenprox_CONF21_water

Title:	Halfenprox_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460396
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_CONF21_water
Br	2.458066	-3.242444	-1.233553
F	3.838192	-1.082091	-0.444549
F	2.407555	-0.660175	-1.990609
O	-4.257599	0.689490	-0.482845
O	1.788054	-0.916150	0.126323
O	0.478439	2.427423	-0.416828
C	-3.874844	-1.458743	0.547356
C	-4.432243	-0.041258	0.711902
C	-2.362875	-1.358890	0.381765
C	-4.547996	-2.158988	-0.634234
C	-4.237142	-2.239414	1.816172
C	-1.551065	-1.088321	1.485270
C	-1.734538	-1.462559	-0.854277
C	-4.355743	2.083973	-0.316915
C	-0.179838	-0.962767	1.366351
C	-0.359220	-1.313538	-1.004939
C	0.413105	-1.080350	0.119330
C	-3.083846	2.704695	0.203940
C	-1.851480	2.259098	-0.264036
C	-3.124897	3.751848	1.116330
C	-0.683508	2.873638	0.157478
C	-1.948548	4.363708	1.529519
C	-0.719329	3.938186	1.050992
C	2.597170	-1.326481	-0.846109
C	1.634802	2.297892	0.302652
C	1.661639	2.019120	1.663365
C	2.815658	2.383809	-0.424219
C	2.885482	1.825334	2.288981
C	4.029133	2.181135	0.213932
C	4.072017	1.902573	1.573417
H	-5.500290	-0.095110	0.965865
H	-3.925522	0.450118	1.552896
H	-4.180449	-3.181218	-0.740263
H	-5.624479	-2.212902	-0.463829
H	-4.397046	-1.654052	-1.587111
H	-3.799712	-3.237995	1.797110
H	-5.319880	-2.352468	1.888677
H	-3.904983	-1.744353	2.728719
H	-1.982497	-0.976332	2.470714
H	-2.309684	-1.657361	-1.748223
H	-4.576866	2.498059	-1.304421
H	-5.196746	2.352875	0.334257
H	0.429549	-0.775260	2.240413
H	0.054278	-1.377071	-2.000868
H	-1.789133	1.444353	-0.975070
H	-4.077248	4.094889	1.501203
H	-1.986548	5.185163	2.232838
H	0.188945	4.432955	1.369416
H	0.748053	1.936758	2.236876
H	2.779990	2.599820	-1.484300
H	2.904581	1.604256	3.348014
H	4.945461	2.244740	-0.357959
H	5.020220	1.746261	2.069807

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	1.959688
F2	C24	1.327069
F3	C24	1.337833
O4	C8	1.411352
O4	C14	1.407746
O5	C17	1.384737
O5	C24	1.329911
O6	C25	1.368066
O6	C21	1.370787
C7	C8	1.532003
C7	C11	1.533167
C7	C9	1.524284
C7	C10	1.529585
C8	H32	1.097947
C8	H31	1.099146
C9	C13	1.390451
C9	C12	1.396412
C10	H33	1.091461
C10	H35	1.088908
C10	H34	1.091220
C11	H38	1.090026
C11	H37	1.091036
C11	H36	1.090354
C12	C15	1.382089
C12	H39	1.081561
C13	C16	1.391548
C13	H40	1.080685
C14	H42	1.097096
C14	C18	1.508081
C14	H41	1.093403
C15	C17	1.385810
C15	H43	1.081895
C16	C17	1.383779
C16	H44	1.080228
C18	C19	1.391504
C18	C20	1.389486
C19	H45	1.083174
C19	C21	1.385457
C20	C22	1.388847
C20	H46	1.082948
C21	C23	1.390292
C22	H47	1.082077
C22	C23	1.386015
C23	H48	1.082198
C25	C26	1.389235
C25	C27	1.389296
C26	C28	1.388071
C26	H49	1.081821
C27	C29	1.385942
C27	H50	1.082453
C28	C30	1.387755
C28	H51	1.082031
C29	H52	1.082018
C29	C30	1.388393
C30	H53	1.081631

Solvation input


CPCM Dielectric	-0.02777143Eh
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	-3928.09919835	Eh
Nuclear Repulsion	3653.27648670	Eh
Electronic Energy	-7581.37568505	Eh
One Electron Energy	-12704.99489671	Eh
Two Electron Energy	5123.61921167	Eh
Potential Energy	-7846.89449023	Eh
Kinetic Energy	3918.79529188	Eh
Virial Ratio	2.00237418
Dispersion correction	-0.034641187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.87918	66.15687	-1.72231
y	42.47104	-42.08356	0.38748
z	28.66184	-27.22281	1.43903
μ [Debye]			5.78912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09919835	Eh
Final Single Point Energy	-3928.13383954
CPCM Dielectric	-0.02777143	Eh
Nuclear Repulsion	3653.2764867	Eh
Dispersion correction	-0.034641187	Eh

Report data

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