Halfenprox_CONF147_water

Title:	Halfenprox_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411979
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_CONF147_water
Br	2.575323	-2.788699	1.122885
F	2.446307	-0.772257	-0.650340
F	2.946614	-2.662037	-1.533902
O	-4.409043	0.647800	-0.687163
O	0.897392	-2.326763	-1.042181
O	0.365815	3.782851	-0.557265
C	-3.981915	-0.592317	1.339419
C	-4.239574	0.780380	0.708864
C	-2.667569	-1.120390	0.780924
C	-5.161470	-1.521972	1.054538
C	-3.887944	-0.399053	2.856493
C	-1.466998	-0.497837	1.120852
C	-2.601464	-2.169842	-0.131388
C	-3.975542	1.760996	-1.441446
C	-0.253902	-0.876483	0.570480
C	-1.397051	-2.570971	-0.692346
C	-0.231963	-1.909999	-0.350980
C	-2.478643	1.778820	-1.608531
C	-1.706664	2.756914	-0.994797
C	-1.850855	0.779831	-2.349532
C	-0.324959	2.749337	-1.140552
C	-0.472133	0.778646	-2.485727
C	0.303333	1.763423	-1.887698
C	2.146048	-2.077937	-0.650990
C	1.592565	3.538743	0.009884
C	2.603767	4.459366	-0.222562
C	1.807718	2.441642	0.833842
C	3.843192	4.273852	0.375755
C	3.056202	2.256457	1.408638
C	4.079126	3.168894	1.182480
H	-5.139533	1.225578	1.154211
H	-3.403435	1.448679	0.947096
H	-6.071931	-1.097737	1.480594
H	-5.344264	-1.678925	-0.008143
H	-5.011550	-2.501494	1.511251
H	-3.651616	-1.340833	3.353376
H	-4.840437	-0.044590	3.254132
H	-3.127381	0.327871	3.143331
H	-1.458160	0.329188	1.819418
H	-3.496285	-2.698234	-0.429665
H	-4.454360	1.672966	-2.418600
H	-4.318814	2.701419	-0.996861
H	0.631389	-0.333585	0.860854
H	-1.372254	-3.382988	-1.408151
H	-2.179381	3.535217	-0.407019
H	-2.441100	0.007291	-2.826989
H	0.012909	0.007159	-3.068936
H	1.378526	1.757525	-2.013102
H	2.421504	5.315045	-0.860615
H	1.005743	1.744682	1.037545
H	4.630313	4.995173	0.198248
H	3.223401	1.396857	2.044720
H	5.050137	3.022461	1.636360

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	1.958594
F2	C24	1.339760
F3	C24	1.327257
O4	C8	1.412511
O4	C14	1.412824
O5	C24	1.331948
O5	C17	1.388126
O6	C25	1.373376
O6	C21	1.373151
C7	C11	1.532219
C7	C9	1.522591
C7	C10	1.528648
C7	C8	1.532411
C8	H32	1.096589
C8	H31	1.098390
C9	C12	1.394451
C9	C13	1.392132
C10	H34	1.089651
C10	H33	1.091072
C10	H35	1.091112
C11	H38	1.090482
C11	H36	1.090731
C11	H37	1.091331
C12	H39	1.082609
C12	C15	1.384877
C13	C16	1.387872
C13	H40	1.081144
C14	C18	1.506301
C14	H42	1.095393
C14	H41	1.091717
C15	H43	1.078330
C15	C17	1.384820
C16	H44	1.082757
C16	C17	1.382333
C18	C19	1.388988
C18	C20	1.393262
C19	H45	1.083836
C19	C21	1.389392
C20	H46	1.083131
C20	C22	1.385433
C21	C23	1.387445
C22	H47	1.081938
C22	C23	1.388802
C23	H48	1.082498
C25	C26	1.387122
C25	C27	1.388823
C26	H49	1.082829
C26	C28	1.388731
C27	C29	1.386866
C27	H50	1.081856
C28	H51	1.082299
C28	C30	1.388309
C29	C30	1.389267
C29	H52	1.082344
C30	H53	1.081810

Solvation input


CPCM Dielectric	-0.02819812Eh
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	-3928.09861528	Eh
Nuclear Repulsion	3630.13411059	Eh
Electronic Energy	-7558.23272587	Eh
One Electron Energy	-12657.31532440	Eh
Two Electron Energy	5099.08259854	Eh
Potential Energy	-7846.88115986	Eh
Kinetic Energy	3918.78254458	Eh
Virial Ratio	2.00237729
Dispersion correction	-0.034576629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.83399	64.01585	-0.81814
y	44.56725	-44.17746	0.38979
z	-0.90831	1.68657	0.77826
μ [Debye]			3.03633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09861528	Eh
Final Single Point Energy	-3928.13319191
CPCM Dielectric	-0.02819812	Eh
Nuclear Repulsion	3630.13411059	Eh
Dispersion correction	-0.034576629	Eh

Report data

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