Halfenprox_CONF150_octanol

Title:	Halfenprox_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418910
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_CONF150_octanol
Br	2.405134	-3.150944	0.868546
F	2.500116	-0.971544	-0.705282
F	2.873270	-2.805685	-1.755386
O	-4.340862	0.676447	-0.690056
O	0.847096	-2.345934	-1.279547
O	0.368544	3.881155	-0.290165
C	-3.974210	-0.691565	1.257975
C	-4.203368	0.722722	0.711868
C	-2.672877	-1.205625	0.656650
C	-5.173249	-1.576734	0.917784
C	-3.869333	-0.599183	2.783993
C	-2.633566	-2.204064	-0.311743
C	-1.460677	-0.613887	1.011075
C	-3.919279	1.841849	-1.363990
C	-1.441978	-2.588055	-0.909008
C	-0.260348	-0.969168	0.418390
C	-0.264930	-1.958048	-0.552092
C	-2.419946	1.898806	-1.507511
C	-1.675016	2.849687	-0.821774
C	-1.761814	0.960786	-2.300678
C	-0.291099	2.876374	-0.943753
C	-0.381305	0.992546	-2.413384
C	0.366820	1.950277	-1.740870
C	2.097082	-2.242874	-0.837914
C	1.574166	3.629425	0.305139
C	2.568887	4.586524	0.165274
C	1.790101	2.490831	1.072121
C	3.788253	4.401365	0.801627
C	3.018278	2.311453	1.690660
C	4.022116	3.262118	1.558736
H	-5.107553	1.152500	1.166575
H	-3.363573	1.361999	1.011290
H	-5.041747	-2.589928	1.302847
H	-6.073817	-1.167623	1.380167
H	-5.366296	-1.650470	-0.152278
H	-4.811297	-0.249564	3.211083
H	-3.090972	0.090000	3.113045
H	-3.652200	-1.576146	3.218273
H	-3.538894	-2.704768	-0.625404
H	-1.434626	0.173418	1.753555
H	-4.384161	1.808036	-2.352356
H	-4.287725	2.748200	-0.867324
H	-1.435400	-3.362261	-1.665922
H	0.635328	-0.444051	0.714009
H	-2.170114	3.583072	-0.195315
H	-2.328340	0.209152	-2.837065
H	0.127157	0.268628	-3.037588
H	1.443977	1.972094	-1.849334
H	2.387211	5.470686	-0.432877
H	1.006660	1.754320	1.197885
H	4.561800	5.150747	0.693634
H	3.185585	1.423599	2.286972
H	4.977110	3.117667	2.046384

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	1.957420
F2	C24	1.340264
F3	C24	1.327019
O4	C8	1.409410
O4	C14	1.410702
O5	C17	1.384286
O5	C24	1.329709
O6	C25	1.367947
O6	C21	1.368171
C7	C11	1.532405
C7	C9	1.522930
C7	C10	1.528708
C7	C8	1.533282
C8	H32	1.097080
C8	H31	1.099554
C9	C13	1.394704
C9	C12	1.391478
C10	H35	1.089833
C10	H34	1.091876
C10	H33	1.091846
C11	H37	1.090456
C11	H38	1.090964
C11	H36	1.091758
C12	C15	1.387104
C12	H39	1.081067
C13	C16	1.385023
C13	H40	1.082499
C14	C18	1.507263
C14	H42	1.097225
C14	H41	1.092761
C15	H43	1.082754
C15	C17	1.381933
C16	C17	1.385547
C16	H44	1.079525
C18	C19	1.389003
C18	C20	1.393604
C19	H45	1.084171
C19	C21	1.389539
C20	H46	1.083336
C20	C22	1.385466
C21	C23	1.387771
C22	C23	1.388962
C22	H47	1.082692
C23	H48	1.082824
C25	C26	1.387469
C25	C27	1.389707
C26	H49	1.082836
C26	C28	1.387834
C27	C29	1.386790
C27	H50	1.082610
C28	H51	1.082410
C28	C30	1.387728
C29	C30	1.388834
C29	H52	1.082527
C30	H53	1.081980

Solvation input


CPCM Dielectric	-0.02390931Eh
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	-3928.11316142	Eh
Nuclear Repulsion	3603.83189442	Eh
Electronic Energy	-7531.94505583	Eh
One Electron Energy	-12604.55641565	Eh
Two Electron Energy	5072.61135982	Eh
Potential Energy	-7846.91211240	Eh
Kinetic Energy	3918.79895098	Eh
Virial Ratio	2.00237680
Dispersion correction	-0.033749187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.78105	61.93295	-0.84810
y	48.95888	-48.57056	0.38832
z	2.88920	-2.13520	0.75400
μ [Debye]			3.04865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11316142	Eh
Final Single Point Energy	-3928.1469106
CPCM Dielectric	-0.02390931	Eh
Nuclear Repulsion	3603.83189442	Eh
Dispersion correction	-0.033749187	Eh

Report data

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