Halfenprox_CONF261_water

Title:	Halfenprox_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460406
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_CONF261_water
Br	2.125929	-3.532200	-1.819614
F	3.207934	-1.857400	-0.041670
F	3.715103	-1.379659	-2.074899
O	-3.668696	0.997670	0.596700
O	1.773582	-0.808121	-1.386311
O	0.680882	3.378428	-0.319153
C	-3.465959	-1.378613	0.795626
C	-4.296071	-0.214135	0.248129
C	-2.046327	-1.253758	0.254765
C	-4.098547	-2.683386	0.300826
C	-3.517299	-1.370617	2.323266
C	-1.827479	-1.253692	-1.125119
C	-0.936583	-1.105665	1.080356
C	-4.055029	2.113377	-0.167530
C	-0.558261	-1.121132	-1.659253
C	0.348066	-0.973478	0.565505
C	0.521551	-0.990204	-0.803751
C	-2.968872	3.150425	-0.103282
C	-1.633762	2.768950	-0.202877
C	-3.284621	4.499702	0.016122
C	-0.641453	3.735653	-0.174390
C	-2.281173	5.457930	0.029491
C	-0.948772	5.081853	-0.055877
C	2.716477	-1.748374	-1.282673
C	1.287913	2.625961	0.649713
C	2.498521	2.039040	0.297199
C	0.776454	2.470170	1.932867
C	3.199414	1.297276	1.234256
C	1.488402	1.716630	2.857720
C	2.698951	1.129615	2.519724
H	-4.386817	-0.297276	-0.842870
H	-5.314645	-0.265729	0.656585
H	-5.125196	-2.772764	0.661457
H	-4.125967	-2.743987	-0.787679
H	-3.541709	-3.545839	0.669498
H	-3.113917	-0.457415	2.761402
H	-2.966753	-2.212927	2.744999
H	-4.553546	-1.462556	2.652255
H	-2.659236	-1.354586	-1.810646
H	-1.049200	-1.083287	2.155129
H	-4.213236	1.823838	-1.215290
H	-5.002974	2.536235	0.187675
H	-0.410588	-1.118937	-2.731340
H	1.181749	-0.839973	1.240974
H	-1.360986	1.724968	-0.310992
H	-4.320768	4.803290	0.100243
H	-2.535956	6.505230	0.122730
H	-0.159299	5.822089	-0.034335
H	2.887794	2.169465	-0.704573
H	-0.159422	2.928160	2.224564
H	4.142250	0.846510	0.953842
H	1.087381	1.597217	3.855759
H	3.245181	0.545495	3.247903

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	1.954249
F2	C24	1.339218
F3	C24	1.326961
O4	C8	1.408394
O4	C14	1.406450
O5	C17	1.392879
O5	C24	1.335615
O6	C25	1.368720
O6	C21	1.377366
C7	C11	1.528523
C7	C10	1.532132
C7	C9	1.524295
C7	C8	1.531290
C8	H32	1.098632
C8	H31	1.097919
C9	C12	1.397131
C9	C13	1.391066
C10	H33	1.091811
C10	H34	1.090535
C10	H35	1.090785
C11	H38	1.091098
C11	H36	1.090238
C11	H37	1.091076
C12	H39	1.082565
C12	C15	1.383396
C13	H40	1.080889
C13	C16	1.390276
C14	C18	1.503108
C14	H41	1.098482
C14	H42	1.097078
C15	C17	1.383842
C15	H43	1.082212
C16	C17	1.380304
C16	H44	1.081254
C18	C19	1.392107
C18	C20	1.390864
C19	H45	1.084433
C19	C21	1.385642
C20	C22	1.387547
C20	H46	1.082979
C21	C23	1.385909
C22	H47	1.081871
C22	C23	1.387088
C23	H48	1.082442
C25	C27	1.390088
C25	C26	1.390796
C26	H49	1.082632
C26	C28	1.385475
C27	H50	1.081992
C27	C29	1.389261
C28	C30	1.389605
C28	H51	1.082017
C29	C30	1.387176
C29	H52	1.082201
C30	H53	1.081577

Solvation input


CPCM Dielectric	-0.02791136Eh
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	-3928.10077694	Eh
Nuclear Repulsion	3604.45280992	Eh
Electronic Energy	-7532.55358686	Eh
One Electron Energy	-12607.05694526	Eh
Two Electron Energy	5074.50335840	Eh
Potential Energy	-7846.89274190	Eh
Kinetic Energy	3918.79196496	Eh
Virial Ratio	2.00237543
Dispersion correction	-0.033634155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.70927	63.18445	-2.52482
y	47.85780	-47.99227	-0.13447
z	35.26247	-34.93842	0.32405
μ [Debye]			6.47925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10077694	Eh
Final Single Point Energy	-3928.13441109
CPCM Dielectric	-0.02791136	Eh
Nuclear Repulsion	3604.45280992	Eh
Dispersion correction	-0.033634155	Eh

Report data

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