Halfenprox_CONF22_octanol

Title:	Halfenprox_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460287
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_CONF22_octanol
Br	2.362668	-3.433987	-0.850037
F	3.020986	-1.167769	0.416073
F	3.608401	-1.185726	-1.647728
O	-4.280961	0.702852	-0.491941
O	1.550720	-0.806189	-1.217442
O	0.460123	2.422842	-0.693701
C	-3.813754	-1.386275	0.616087
C	-4.304278	0.059122	0.760252
C	-2.363119	-1.339896	0.147868
C	-4.715976	-2.151658	-0.353434
C	-3.937216	-2.047193	1.993389
C	-1.342795	-1.004026	1.038455
C	-2.007928	-1.531877	-1.185633
C	-4.377199	2.101992	-0.415060
C	-0.026087	-0.850844	0.630898
C	-0.697217	-1.385225	-1.615257
C	0.282544	-1.037162	-0.705425
C	-3.085226	2.772238	-0.014262
C	-1.866937	2.277975	-0.470411
C	-3.099496	3.914070	0.778309
C	-0.687041	2.930952	-0.149938
C	-1.912783	4.566480	1.085805
C	-0.697685	4.087274	0.622127
C	2.619759	-1.495066	-0.817729
C	1.616256	2.342969	0.026566
C	2.798963	2.397197	-0.700970
C	1.644693	2.146334	1.402466
C	4.013347	2.251789	-0.048286
C	2.869166	2.009908	2.042555
C	4.056856	2.061211	1.326513
H	-5.326128	0.059807	1.167221
H	-3.668773	0.583004	1.486864
H	-4.379587	-3.183261	-0.473021
H	-5.734473	-2.183607	0.038063
H	-4.770086	-1.703695	-1.344842
H	-3.530430	-3.059197	1.982159
H	-4.987193	-2.116954	2.283365
H	-3.426860	-1.490479	2.779961
H	-1.563668	-0.832697	2.083646
H	-2.751556	-1.796813	-1.923913
H	-4.663784	2.445790	-1.413124
H	-5.180689	2.413174	0.265585
H	0.723743	-0.566828	1.355839
H	-0.445109	-1.526921	-2.658547
H	-1.823551	1.388755	-1.088289
H	-4.039748	4.299123	1.154813
H	-1.931369	5.460522	1.695969
H	0.220276	4.609767	0.860086
H	2.763979	2.545611	-1.773175
H	0.729744	2.088732	1.977982
H	4.930622	2.292917	-0.621568
H	2.887582	1.853686	3.113654
H	5.006079	1.950680	1.834007

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	1.956158
F2	C24	1.338049
F3	C24	1.327404
O4	C14	1.404552
O4	C8	1.408162
O5	C17	1.387004
O5	C24	1.333104
O6	C25	1.364481
O6	C21	1.367421
C7	C9	1.525032
C7	C11	1.532650
C7	C8	1.533157
C7	C10	1.529636
C8	H31	1.099910
C8	H32	1.098310
C9	C13	1.393285
C9	C12	1.395355
C10	H33	1.091633
C10	H35	1.089261
C10	H34	1.091617
C11	H37	1.091515
C11	H38	1.090454
C11	H36	1.090758
C12	H39	1.081925
C12	C15	1.386826
C13	H40	1.080847
C13	C16	1.387100
C14	H42	1.098047
C14	C18	1.509657
C14	H41	1.093828
C15	C17	1.384098
C15	H43	1.080948
C16	C17	1.381620
C16	H44	1.082631
C18	C19	1.391616
C18	C20	1.390019
C19	H45	1.083683
C19	C21	1.386087
C20	C22	1.388697
C20	H46	1.083557
C21	C23	1.390424
C22	H47	1.082569
C22	C23	1.386037
C23	H48	1.082717
C25	C27	1.390171
C25	C26	1.389621
C26	C28	1.386315
C26	H49	1.082993
C27	C29	1.388402
C27	H50	1.082436
C28	H51	1.082468
C28	C30	1.388627
C29	C30	1.387788
C29	H52	1.082588
C30	H53	1.082031

Solvation input


CPCM Dielectric	-0.02320263Eh
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	-3928.11558556	Eh
Nuclear Repulsion	3646.02587224	Eh
Electronic Energy	-7574.14145779	Eh
One Electron Energy	-12690.19264295	Eh
Two Electron Energy	5116.05118516	Eh
Potential Energy	-7846.90049167	Eh
Kinetic Energy	3918.78490611	Eh
Virial Ratio	2.00238101
Dispersion correction	-0.034593544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.72878	65.05351	-1.67527
y	46.96573	-46.46002	0.50570
z	21.97631	-20.61770	1.35861
μ [Debye]			5.63116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11558556	Eh
Final Single Point Energy	-3928.1501791
CPCM Dielectric	-0.02320263	Eh
Nuclear Repulsion	3646.02587224	Eh
Dispersion correction	-0.034593544	Eh

Report data

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