Halfenprox_CONF171_octanol

Title:	Halfenprox_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418900
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_CONF171_octanol
Br	2.075764	-3.450350	1.312363
F	2.512673	-1.193066	-0.077208
F	2.939377	-2.974021	-1.191523
O	-4.251145	0.823255	-1.039967
O	0.889052	-2.424607	-0.974027
O	0.608649	3.224090	0.395813
C	-4.187845	-0.634614	0.889037
C	-4.292110	0.804617	0.369095
C	-2.831847	-1.189297	0.469067
C	-5.354505	-1.465041	0.353762
C	-4.305893	-0.581912	2.416032
C	-1.662206	-0.670918	1.025077
C	-2.687449	-2.161593	-0.516399
C	-3.631312	1.961716	-1.600786
C	-0.401282	-1.065293	0.607908
C	-1.436204	-2.583334	-0.942175
C	-0.301086	-2.019776	-0.391480
C	-2.129221	1.859107	-1.545516
C	-1.394531	2.638613	-0.662345
C	-1.465019	0.932340	-2.346654
C	-0.016802	2.482375	-0.566526
C	-0.090329	0.793144	-2.254610
C	0.646833	1.558102	-1.359897
C	2.065598	-2.425334	-0.355653
C	1.872339	3.710749	0.219108
C	2.336022	4.181871	-1.003685
C	2.672690	3.781858	1.352251
C	3.615899	4.712841	-1.083021
C	3.944397	4.327373	1.259761
C	4.425511	4.788804	0.042150
H	-5.232294	1.252261	0.721386
H	-3.478814	1.399397	0.802052
H	-6.298404	-1.035090	0.694298
H	-5.393623	-1.505280	-0.734583
H	-5.312535	-2.491567	0.722889
H	-4.192350	-1.575579	2.851903
H	-5.287581	-0.203536	2.707684
H	-3.561491	0.069129	2.875978
H	-1.712452	0.092683	1.790547
H	-3.554276	-2.609706	-0.981691
H	-3.964620	2.011422	-2.639833
H	-3.969248	2.882844	-1.110541
H	0.460206	-0.590544	1.053517
H	-1.348127	-3.332875	-1.718552
H	-1.892427	3.367149	-0.032366
H	-2.023458	0.318006	-3.042731
H	0.421498	0.069652	-2.876222
H	1.717470	1.419443	-1.282994
H	1.713297	4.142804	-1.888438
H	2.296261	3.417120	2.299982
H	3.977507	5.075200	-2.036740
H	4.562773	4.384020	2.146389
H	5.420959	5.206752	-0.028786

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	1.957815
F2	C24	1.340109
F3	C24	1.327865
O4	C8	1.409781
O4	C14	1.412375
O5	C24	1.329153
O5	C17	1.385524
O6	C21	1.366538
O6	C25	1.365641
C7	C11	1.532458
C7	C9	1.524066
C7	C10	1.528798
C7	C8	1.533818
C8	H32	1.096661
C8	H31	1.099291
C9	C13	1.391888
C9	C12	1.394964
C10	H33	1.091681
C10	H34	1.089791
C10	H35	1.091683
C11	H38	1.090660
C11	H36	1.090986
C11	H37	1.091760
C12	H39	1.082384
C12	C15	1.385457
C13	C16	1.387359
C13	H40	1.081060
C14	C18	1.506606
C14	H41	1.092329
C14	H42	1.096822
C15	H43	1.079868
C15	C17	1.385588
C16	C17	1.381794
C16	H44	1.082742
C18	C19	1.388305
C18	C20	1.393515
C19	C21	1.389866
C19	H45	1.084223
C20	H46	1.083413
C20	C22	1.384782
C21	C23	1.387130
C22	C23	1.388913
C22	H47	1.082501
C23	H48	1.082314
C25	C27	1.389112
C25	C26	1.390029
C26	C28	1.387915
C26	H49	1.082636
C27	C29	1.386860
C27	H50	1.083017
C28	H51	1.082425
C28	C30	1.388255
C29	H52	1.082454
C29	C30	1.388152
C30	H53	1.081956

Solvation input


CPCM Dielectric	-0.02286711Eh
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	-3928.11266644	Eh
Nuclear Repulsion	3556.85184607	Eh
Electronic Energy	-7484.96451251	Eh
One Electron Energy	-12511.05722640	Eh
Two Electron Energy	5026.09271389	Eh
Potential Energy	-7846.90444034	Eh
Kinetic Energy	3918.79177390	Eh
Virial Ratio	2.00237851
Dispersion correction	-0.032650700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.03644	58.19433	-0.84211
y	56.81960	-56.01826	0.80135
z	-10.48617	10.70037	0.21420
μ [Debye]			3.00447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11266644	Eh
Final Single Point Energy	-3928.14531714
CPCM Dielectric	-0.02286711	Eh
Nuclear Repulsion	3556.85184607	Eh
Dispersion correction	-0.032650700	Eh

Report data

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