Halfenprox_CONF401_octanol

Title:	Halfenprox_CONF401_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418847
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_CONF401_octanol
Br	-0.213251	-5.396265	1.485572
F	2.336230	-4.947767	0.767110
F	0.967140	-4.938994	-0.883877
O	-2.499778	1.359674	-1.583088
O	1.148437	-3.192464	0.479294
O	2.208249	4.179911	0.435758
C	-3.412113	0.231203	0.332407
C	-2.921770	1.558608	-0.254530
C	-2.231783	-0.733082	0.362753
C	-4.584511	-0.300550	-0.493842
C	-3.924853	0.508369	1.749906
C	-2.092733	-1.772417	-0.551907
C	-1.202019	-0.557808	1.289299
C	-1.624424	2.350921	-2.065569
C	-0.989462	-2.617166	-0.548967
C	-0.101644	-1.396272	1.322762
C	-0.005099	-2.426301	0.403506
C	-0.241848	2.226762	-1.476089
C	0.340223	3.297732	-0.812199
C	0.449098	1.019954	-1.571629
C	1.614481	3.169311	-0.268341
C	1.709141	0.896976	-1.010264
C	2.304188	1.971240	-0.361640
C	1.140407	-4.521320	0.377972
C	2.100005	5.475354	0.012922
C	1.979525	6.449463	0.994625
C	2.168385	5.828622	-1.329808
C	1.930202	7.786706	0.628679
C	2.105887	7.169426	-1.680918
C	1.986636	8.153431	-0.708681
H	-3.732708	2.300807	-0.220017
H	-2.106477	1.947778	0.369419
H	-4.341579	-0.455947	-1.544326
H	-4.953803	-1.247074	-0.094496
H	-5.410419	0.412355	-0.458174
H	-3.180407	0.989434	2.385113
H	-4.233541	-0.415472	2.241333
H	-4.792613	1.169778	1.715941
H	-2.850087	-1.949842	-1.302497
H	-1.242935	0.247805	2.010689
H	-1.578654	2.215308	-3.148958
H	-2.019915	3.359163	-1.886644
H	-0.925182	-3.393943	-1.297997
H	0.680041	-1.245750	2.056493
H	-0.208203	4.228015	-0.715897
H	0.003725	0.175221	-2.082813
H	2.244010	-0.041467	-1.082168
H	3.291778	1.878634	0.072644
H	1.929860	6.160245	2.037061
H	2.275523	5.073149	-2.098188
H	1.838322	8.543705	1.396992
H	2.158909	7.443886	-2.726651
H	1.940978	9.196800	-0.991495

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	1.955683
F2	C24	1.327885
F3	C24	1.340424
O4	C8	1.408090
O4	C14	1.407694
O5	C17	1.386865
O5	C24	1.332737
O6	C25	1.366997
O6	C21	1.367343
C7	C9	1.524449
C7	C10	1.529695
C7	C8	1.531971
C7	C11	1.532653
C8	H31	1.099850
C8	H32	1.097938
C9	C13	1.396289
C9	C12	1.391458
C10	H35	1.091618
C10	H34	1.091678
C10	H33	1.089349
C11	H38	1.091615
C11	H36	1.090464
C11	H37	1.090995
C12	C15	1.389538
C12	H39	1.080949
C13	C16	1.383823
C13	H40	1.082169
C14	H41	1.092803
C14	H42	1.097715
C14	C18	1.508118
C15	H43	1.081000
C15	C17	1.382970
C16	C17	1.383948
C16	H44	1.082612
C18	C19	1.387996
C18	C20	1.393887
C19	C21	1.391405
C19	H45	1.084192
C20	C22	1.384905
C20	H46	1.083162
C21	C23	1.385559
C22	C23	1.388826
C22	H47	1.082557
C23	H48	1.082826
C25	C26	1.388216
C25	C27	1.390107
C26	C28	1.387288
C26	H49	1.082953
C27	H50	1.082878
C27	C29	1.387422
C28	H51	1.082494
C28	C30	1.387877
C29	H52	1.082450
C29	C30	1.388428
C30	H53	1.081983

Solvation input


CPCM Dielectric	-0.02280480Eh
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	-3928.11490553	Eh
Nuclear Repulsion	3379.85413626	Eh
Electronic Energy	-7307.96904179	Eh
One Electron Energy	-12156.74193981	Eh
Two Electron Energy	4848.77289802	Eh
Potential Energy	-7846.90458475	Eh
Kinetic Energy	3918.78967922	Eh
Virial Ratio	2.00237962
Dispersion correction	-0.029702584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.54522	23.38368	-1.16154
y	103.20400	-101.48430	1.71970
z	-19.43998	19.32681	-0.11317
μ [Debye]			5.28263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11490553	Eh
Final Single Point Energy	-3928.14460811
CPCM Dielectric	-0.0228048	Eh
Nuclear Repulsion	3379.85413626	Eh
Dispersion correction	-0.029702584	Eh

Report data

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