Halfenprox_CONF380_octanol

Title:	Halfenprox_CONF380_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412035
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_CONF380_octanol
Br	-0.013339	-2.668688	3.319421
F	1.733489	-3.842803	1.657770
F	0.643409	-5.238587	2.872123
O	-2.682059	1.114165	-0.393686
O	-0.364647	-4.405942	1.180525
O	2.452306	4.035478	-0.491681
C	-2.835294	-0.500839	-2.160315
C	-2.346151	0.887457	-1.742086
C	-2.181489	-1.538942	-1.255972
C	-2.406858	-0.729245	-3.614488
C	-4.362247	-0.545878	-2.099795
C	-2.912960	-2.346773	-0.390755
C	-0.794270	-1.698213	-1.265516
C	-2.107939	2.278419	0.148021
C	-2.292589	-3.277019	0.431096
C	-0.153832	-2.624931	-0.458618
C	-0.919035	-3.407401	0.390254
C	-0.610917	2.169756	0.299686
C	0.214398	3.174796	-0.186117
C	-0.047744	1.054473	0.915467
C	1.595098	3.062477	-0.061853
C	1.328496	0.956607	1.041560
C	2.159655	1.953969	0.550770
C	0.519493	-4.136779	2.141202
C	2.139994	4.792986	-1.588513
C	1.699558	4.217565	-2.774768
C	2.336323	6.163073	-1.496523
C	1.446012	5.030856	-3.869174
C	2.090060	6.963558	-2.603625
C	1.638431	6.404259	-3.790413
H	-1.261312	0.957338	-1.896713
H	-2.807629	1.649313	-2.387702
H	-2.714057	-1.717442	-3.959723
H	-2.870623	0.009553	-4.271409
H	-1.327381	-0.651700	-3.748815
H	-4.747718	-1.515238	-2.420585
H	-4.777056	0.206422	-2.773302
H	-4.758168	-0.342533	-1.104735
H	-3.989525	-2.266906	-0.338091
H	-0.180111	-1.090390	-1.917975
H	-2.356885	3.162636	-0.453826
H	-2.572633	2.418092	1.127427
H	-2.879151	-3.897776	1.096190
H	0.920740	-2.730952	-0.517712
H	-0.227775	4.040566	-0.665405
H	-0.682688	0.264094	1.295477
H	1.768604	0.089983	1.518093
H	3.235516	1.873341	0.642189
H	1.556690	3.146550	-2.850056
H	2.682753	6.597607	-0.567147
H	1.101339	4.582972	-4.792287
H	2.245431	8.032265	-2.530759
H	1.441144	7.032197	-4.649170

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	1.956374
F2	C24	1.339371
F3	C24	1.327999
O4	C14	1.406609
O4	C8	1.407982
O5	C17	1.388869
O5	C24	1.333061
O6	C25	1.369086
O6	C21	1.366122
C7	C8	1.530210
C7	C9	1.524124
C7	C10	1.533084
C7	C11	1.528815
C8	H32	1.100094
C8	H31	1.098029
C9	C12	1.391489
C9	C13	1.396365
C10	H35	1.090563
C10	H33	1.090913
C10	H34	1.091992
C11	H36	1.091400
C11	H38	1.090067
C11	H37	1.091620
C12	C15	1.387680
C12	H39	1.080807
C13	C16	1.385659
C13	H40	1.082748
C14	H41	1.098196
C14	C18	1.508604
C14	H42	1.093017
C15	C17	1.380333
C15	H43	1.082471
C16	H44	1.081405
C16	C17	1.385055
C18	C20	1.392913
C18	C19	1.388256
C19	H45	1.083878
C19	C21	1.390823
C20	C22	1.385465
C20	H46	1.082710
C21	C23	1.386658
C22	H47	1.082504
C22	C23	1.387959
C23	H48	1.082744
C25	C27	1.387136
C25	C26	1.390070
C26	H49	1.083122
C26	C28	1.386886
C27	H50	1.082854
C27	C29	1.388199
C28	C30	1.389052
C28	H51	1.082376
C29	H52	1.082397
C29	C30	1.387534
C30	H53	1.081985

Solvation input


CPCM Dielectric	-0.02283003Eh
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	-3928.11558699	Eh
Nuclear Repulsion	3443.19209145	Eh
Electronic Energy	-7371.30767843	Eh
One Electron Energy	-12283.12510531	Eh
Two Electron Energy	4911.81742687	Eh
Potential Energy	-7846.90688306	Eh
Kinetic Energy	3918.79129607	Eh
Virial Ratio	2.00237938
Dispersion correction	-0.029884611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.30433	21.41624	-0.88809
y	61.29217	-60.06676	1.22541
z	-69.77842	68.05383	-1.72458
μ [Debye]			5.83204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11558699	Eh
Final Single Point Energy	-3928.1454716
CPCM Dielectric	-0.02283003	Eh
Nuclear Repulsion	3443.19209145	Eh
Dispersion correction	-0.029884611	Eh

Report data

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