Halfenprox_CONF163_octanol

Title:	Halfenprox_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412088
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_CONF163_octanol
Br	2.822444	-0.892146	-0.444165
F	1.441402	-2.114645	-2.382931
F	2.969280	-3.351964	-1.509587
O	-3.987927	0.827341	-0.064604
O	1.151062	-3.112123	-0.413398
O	1.231312	2.592148	-0.817371
C	-3.380689	-0.502497	1.882660
C	-3.514336	0.896403	1.258745
C	-2.175485	-1.215289	1.275957
C	-4.657899	-1.320677	1.666732
C	-3.214998	-0.276343	3.386499
C	-1.012958	-1.452821	2.008190
C	-2.188330	-1.637952	-0.056030
C	-3.644391	1.928631	-0.883662
C	0.095824	-2.065723	1.441612
C	-1.087995	-2.242927	-0.643629
C	0.052582	-2.441319	0.114002
C	-2.275293	1.745987	-1.480484
C	-1.159867	2.313055	-0.877508
C	-2.107797	0.930369	-2.597873
C	0.111018	2.033884	-1.367133
C	-0.839424	0.681665	-3.096602
C	0.279526	1.220885	-2.476724
C	2.004836	-2.484868	-1.225671
C	1.388732	2.635828	0.538648
C	0.891230	1.654054	1.388438
C	2.130501	3.695128	1.045073
C	1.135695	1.748914	2.750750
C	2.372833	3.771659	2.408729
C	1.873012	2.804442	3.269906
H	-4.211834	1.490805	1.866386
H	-2.539161	1.396301	1.317369
H	-4.591383	-2.274842	2.192721
H	-5.524314	-0.786126	2.062450
H	-4.860360	-1.540095	0.619581
H	-3.052677	-1.213168	3.921470
H	-4.120016	0.176340	3.794060
H	-2.385961	0.394152	3.622378
H	-0.946868	-1.166971	3.048340
H	-3.071025	-1.506310	-0.664225
H	-4.395905	1.971404	-1.674883
H	-3.704038	2.872104	-0.328314
H	0.979111	-2.251461	2.038829
H	-1.141348	-2.573298	-1.672438
H	-1.285064	2.971776	-0.025853
H	-2.973350	0.489315	-3.077705
H	-0.713488	0.054254	-3.969616
H	1.272807	1.024156	-2.858343
H	0.324635	0.816219	1.003800
H	2.518473	4.450495	0.372915
H	0.747794	0.981974	3.409377
H	2.952394	4.599037	2.797671
H	2.058643	2.870716	4.333774

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	1.953458
F2	C24	1.339318
F3	C24	1.327635
O4	C8	1.407235
O4	C14	1.414819
O5	C17	1.390966
O5	C24	1.334978
O6	C25	1.365824
O6	C21	1.367098
C7	C10	1.532093
C7	C11	1.529749
C7	C9	1.526001
C7	C8	1.537548
C8	H32	1.097407
C8	H31	1.099566
C9	C12	1.394294
C9	C13	1.397497
C10	H34	1.092251
C10	H33	1.091568
C10	H35	1.088880
C11	H38	1.092019
C11	H36	1.090955
C11	H37	1.090910
C12	C15	1.387825
C12	H39	1.080736
C13	H40	1.079991
C13	C16	1.386364
C14	H42	1.096408
C14	C18	1.504654
C14	H41	1.092078
C15	C17	1.380395
C15	H43	1.082295
C16	H44	1.081869
C16	C17	1.383575
C18	C19	1.389000
C18	C20	1.393501
C19	H45	1.083930
C19	C21	1.390258
C20	H46	1.083489
C20	C22	1.385408
C21	C23	1.385841
C22	H47	1.082431
C22	C23	1.388184
C23	H48	1.082101
C25	C26	1.390515
C25	C27	1.388814
C26	C28	1.387320
C26	H49	1.082102
C27	H50	1.083004
C27	C29	1.387134
C28	C30	1.388272
C28	H51	1.082799
C29	H52	1.082461
C29	C30	1.388148
C30	H53	1.081973

Solvation input


CPCM Dielectric	-0.02177423Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.11126496	Eh
Nuclear Repulsion	3761.70533130	Eh
Electronic Energy	-7689.81659627	Eh
One Electron Energy	-12920.55224660	Eh
Two Electron Energy	5230.73565033	Eh
Potential Energy	-7846.90094576	Eh
Kinetic Energy	3918.78968080	Eh
Virial Ratio	2.00237869
Dispersion correction	-0.037037734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.97065	65.61476	-1.35589
y	25.94972	-25.21861	0.73111
z	28.27500	-27.06200	1.21299
μ [Debye]			4.98368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11126496	Eh
Final Single Point Energy	-3928.1483027
CPCM Dielectric	-0.02177423	Eh
Nuclear Repulsion	3761.7053313	Eh
Dispersion correction	-0.037037734	Eh

Report data

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