Halfenprox_CONF117_water

Title:	Halfenprox_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411984
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF117_water
Br	1.868823	-3.782369	-0.939858
F	3.088803	-1.796491	0.374935
F	3.522833	-1.807818	-1.723382
O	-3.542392	1.395600	1.487585
O	1.626536	-1.022742	-1.120020
O	1.050795	2.323514	-0.886615
C	-3.657450	-0.971838	1.032826
C	-4.248957	0.412932	0.760127
C	-2.230501	-1.002429	0.498138
C	-4.527398	-1.995921	0.295261
C	-3.732461	-1.281869	2.528128
C	-1.994896	-0.933460	-0.877387
C	-1.119254	-1.054605	1.333618
C	-3.534955	2.666179	0.871496
C	-0.712875	-0.957440	-1.398301
C	0.178281	-1.061611	0.834679
C	0.365202	-1.033329	-0.533663
C	-2.554875	2.728812	-0.270748
C	-1.204159	2.500803	-0.014947
C	-2.977359	2.975927	-1.570512
C	-0.286890	2.562502	-1.052078
C	-2.052699	3.011208	-2.607236
C	-0.706302	2.812556	-2.354514
C	2.542928	-1.950554	-0.839374
C	1.714193	2.664979	0.261852
C	2.789065	1.858046	0.612557
C	1.403586	3.791231	1.015102
C	3.547914	2.171593	1.729918
C	2.165351	4.085338	2.138035
C	3.235110	3.280199	2.504608
H	-4.213038	0.614566	-0.317507
H	-5.308327	0.421294	1.050865
H	-4.133084	-3.004716	0.422118
H	-5.543250	-1.984147	0.694105
H	-4.597579	-1.796236	-0.774405
H	-3.180446	-0.574529	3.146339
H	-3.347962	-2.280190	2.742910
H	-4.773458	-1.254686	2.854270
H	-2.822279	-0.862374	-1.571678
H	-1.239339	-1.091324	2.407048
H	-4.535998	2.946575	0.523407
H	-3.251426	3.383115	1.645007
H	-0.553677	-0.917188	-2.468004
H	1.008781	-1.082973	1.526088
H	-0.880472	2.286331	0.996557
H	-4.028317	3.140726	-1.773411
H	-2.382251	3.199147	-3.620635
H	0.018740	2.847686	-3.157748
H	3.040058	1.000931	0.003271
H	0.582807	4.440362	0.739518
H	4.385021	1.538909	1.994513
H	1.918406	4.958865	2.727077
H	3.823216	3.518087	3.380690

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	1.954498
F2	C24	1.340247
F3	C24	1.327425
O4	C8	1.412114
O4	C14	1.412088
O5	C17	1.391003
O5	C24	1.333931
O6	C25	1.369552
O6	C21	1.368903
C7	C8	1.530305
C7	C11	1.528945
C7	C10	1.532827
C7	C9	1.524143
C8	H32	1.098573
C8	H31	1.096924
C9	C13	1.391265
C9	C12	1.397260
C10	H34	1.091408
C10	H35	1.090406
C10	H33	1.090524
C11	H37	1.091153
C11	H38	1.091230
C11	H36	1.089603
C12	H39	1.082431
C12	C15	1.384017
C13	C16	1.390175
C13	H40	1.080750
C14	H42	1.092110
C14	H41	1.096301
C14	C18	1.506387
C15	C17	1.384055
C15	H43	1.082233
C16	C17	1.381340
C16	H44	1.080848
C18	C19	1.393505
C18	C20	1.388865
C19	H45	1.083472
C19	C21	1.385940
C20	H46	1.082977
C20	C22	1.389618
C21	C23	1.390961
C22	H47	1.082083
C22	C23	1.384238
C23	H48	1.082638
C25	C27	1.390074
C25	C26	1.389059
C26	C28	1.386600
C26	H49	1.081144
C27	C29	1.388439
C27	H50	1.082126
C28	C30	1.388164
C28	H51	1.082150
C29	C30	1.388167
C29	H52	1.082128
C30	H53	1.081656

Solvation input


CPCM Dielectric	-0.02826987Eh
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	-3928.10026317	Eh
Nuclear Repulsion	3633.52275495	Eh
Electronic Energy	-7561.62301813	Eh
One Electron Energy	-12665.20872885	Eh
Two Electron Energy	5103.58571072	Eh
Potential Energy	-7846.89028596	Eh
Kinetic Energy	3918.79002279	Eh
Virial Ratio	2.00237579
Dispersion correction	-0.034195761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.23653	59.11355	-2.12298
y	56.83933	-56.21783	0.62150
z	23.13527	-22.92055	0.21472
μ [Debye]			5.64908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10026317	Eh
Final Single Point Energy	-3928.13445894
CPCM Dielectric	-0.02826987	Eh
Nuclear Repulsion	3633.52275495	Eh
Dispersion correction	-0.034195761	Eh

Report data

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