Halfenprox_CONF509_water

Title:	Halfenprox_CONF509_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460434
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_CONF509_water
Br	2.844081	-0.716959	-0.204868
F	1.592587	-2.102358	-2.121941
F	3.112618	-3.230265	-1.100557
O	-3.691454	1.448492	0.605014
O	1.233905	-2.971575	-0.104044
O	1.284464	2.320532	-0.978873
C	-3.787987	-0.799083	1.517359
C	-4.375012	0.214754	0.531732
C	-2.408453	-1.267536	1.063063
C	-4.729620	-2.011391	1.524723
C	-3.772503	-0.198294	2.922489
C	-2.249936	-1.838967	-0.202685
C	-1.291198	-1.235585	1.893484
C	-3.601360	2.152859	-0.621013
C	-1.041321	-2.368123	-0.624281
C	-0.070331	-1.767857	1.494160
C	0.040688	-2.331628	0.238869
C	-2.333319	1.779494	-1.336695
C	-1.125778	2.251310	-0.829675
C	-2.331384	0.920611	-2.428555
C	0.071465	1.842670	-1.395414
C	-1.126401	0.525081	-2.996727
C	0.078600	0.969525	-2.477141
C	2.111532	-2.376406	-0.918890
C	1.543739	2.561369	0.343839
C	0.979522	1.822284	1.377304
C	2.472358	3.557845	0.615925
C	1.346882	2.097450	2.686308
C	2.838071	3.813714	1.929426
C	2.274861	3.089900	2.971828
H	-4.346943	-0.194205	-0.484083
H	-5.434824	0.367407	0.776718
H	-4.856195	-2.439235	0.529033
H	-4.346482	-2.795792	2.178348
H	-5.717985	-1.726240	1.890258
H	-3.495576	-0.943716	3.669410
H	-4.770073	0.161976	3.179594
H	-3.083296	0.640380	3.021507
H	-3.090103	-1.900625	-0.882606
H	-1.352339	-0.807912	2.884500
H	-4.474837	1.966196	-1.253676
H	-3.599555	3.217754	-0.378451
H	-0.965709	-2.833511	-1.597874
H	0.772346	-1.756416	2.172783
H	-1.133035	2.943805	0.004045
H	-3.268266	0.557924	-2.832838
H	-1.123494	-0.147294	-3.844621
H	1.018039	0.662582	-2.917470
H	0.263927	1.035748	1.177068
H	2.908952	4.123203	-0.197912
H	0.903754	1.520588	3.487864
H	3.564686	4.588676	2.135404
H	2.557776	3.294861	3.995573

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	1.949415
F2	C24	1.338558
F3	C24	1.328251
O4	C8	1.412350
O4	C14	1.416825
O5	C24	1.337322
O5	C17	1.396742
O6	C25	1.369231
O6	C21	1.368658
C7	C10	1.535063
C7	C9	1.526089
C7	C11	1.528260
C7	C8	1.530988
C8	H32	1.098418
C8	H31	1.095407
C9	C12	1.397776
C9	C13	1.392436
C10	H35	1.091692
C10	H34	1.090553
C10	H33	1.091087
C11	H37	1.091349
C11	H36	1.090978
C11	H38	1.090039
C12	H39	1.082578
C12	C15	1.385099
C13	H40	1.081090
C13	C16	1.390428
C14	H42	1.092173
C14	C18	1.503173
C14	H41	1.094563
C15	C17	1.384595
C15	H43	1.081752
C16	H44	1.082019
C16	C17	1.380550
C18	C19	1.392061
C18	C20	1.389188
C19	C21	1.385799
C19	H45	1.083832
C20	C22	1.389693
C20	H46	1.082929
C21	C23	1.390168
C22	H47	1.082137
C22	C23	1.385470
C23	H48	1.081965
C25	C27	1.389003
C25	C26	1.390193
C26	H49	1.082040
C26	C28	1.387141
C27	C29	1.387263
C27	H50	1.082855
C28	C30	1.388389
C28	H51	1.082416
C29	C30	1.388421
C29	H52	1.082110
C30	H53	1.081713

Solvation input


CPCM Dielectric	-0.02905840Eh
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	-3928.09707233	Eh
Nuclear Repulsion	3760.06929097	Eh
Electronic Energy	-7688.16636330	Eh
One Electron Energy	-12918.19037976	Eh
Two Electron Energy	5230.02401646	Eh
Potential Energy	-7846.87691783	Eh
Kinetic Energy	3918.77984551	Eh
Virial Ratio	2.00237758
Dispersion correction	-0.036179056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.37482	69.18782	-2.18700
y	20.53974	-20.60641	-0.06666
z	20.14195	-19.81136	0.33060
μ [Debye]			5.62461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09707233	Eh
Final Single Point Energy	-3928.13325138
CPCM Dielectric	-0.0290584	Eh
Nuclear Repulsion	3760.06929097	Eh
Dispersion correction	-0.036179056	Eh

Report data

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