Halfenprox_CONF307_octanol

Title:	Halfenprox_CONF307_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418874
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_CONF307_octanol
Br	0.723170	-4.994825	0.947469
F	2.896331	-3.878605	-0.169317
F	1.185142	-3.897883	-1.465005
O	-3.240093	1.412365	-1.134441
O	1.384704	-2.410590	0.173538
O	2.069628	3.102773	0.086164
C	-3.519688	0.363267	1.024270
C	-3.348350	1.673336	0.246466
C	-2.254687	-0.462643	0.827763
C	-4.777858	-0.362669	0.547367
C	-3.713363	0.723549	2.501175
C	-1.055358	-0.063986	1.423281
C	-2.209093	-1.580121	0.003256
C	-2.399183	2.298479	-1.841011
C	0.124992	-0.750389	1.211796
C	-1.030013	-2.276030	-0.242418
C	0.133716	-1.850702	0.370399
C	-0.943281	1.949993	-1.667821
C	-0.110175	2.744356	-0.890708
C	-0.436432	0.788666	-2.248539
C	1.223628	2.388809	-0.716293
C	0.890548	0.439395	-2.063145
C	1.731578	1.240508	-1.302238
C	1.585977	-3.668449	-0.207383
C	2.035017	4.468278	0.105441
C	2.298730	5.081839	1.322925
C	1.811779	5.230118	-1.035785
C	2.340122	6.466331	1.397032
C	1.842711	6.614187	-0.942837
C	2.105234	7.239596	0.268433
H	-4.210874	2.327687	0.437117
H	-2.463885	2.199048	0.626362
H	-4.764799	-0.599451	-0.516115
H	-4.928071	-1.295626	1.094072
H	-5.653888	0.263688	0.726091
H	-4.630836	1.300114	2.633372
H	-2.896635	1.324967	2.901872
H	-3.796778	-0.173979	3.115761
H	-1.022542	0.806370	2.065670
H	-3.102592	-1.935150	-0.490839
H	-2.677551	2.210251	-2.893627
H	-2.579021	3.339975	-1.547842
H	1.041560	-0.421996	1.685056
H	-1.062042	-3.112213	-0.925759
H	-0.506494	3.639007	-0.424413
H	-1.081270	0.159314	-2.849959
H	1.281850	-0.462441	-2.516399
H	2.770357	0.971438	-1.156734
H	2.476706	4.476445	2.203098
H	1.619047	4.758480	-1.991154
H	2.550451	6.940415	2.347195
H	1.665829	7.205767	-1.831934
H	2.131068	8.319467	0.330834

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	1.958926
F2	C24	1.327645
F3	C24	1.339747
O4	C8	1.409514
O4	C14	1.411230
O5	C24	1.329594
O5	C17	1.384630
O6	C25	1.366080
O6	C21	1.367259
C7	C11	1.532502
C7	C10	1.528859
C7	C9	1.523473
C7	C8	1.533172
C8	H31	1.099305
C8	H32	1.096801
C9	C12	1.397125
C9	C13	1.389477
C10	H34	1.091723
C10	H35	1.091647
C10	H33	1.089601
C11	H37	1.090553
C11	H36	1.091632
C11	H38	1.090977
C12	H39	1.082248
C12	C15	1.381702
C13	H40	1.080979
C13	C16	1.390998
C14	C18	1.507013
C14	H41	1.092371
C14	H42	1.096815
C15	H43	1.082550
C15	C17	1.385176
C16	H44	1.080362
C16	C17	1.382286
C18	C20	1.393847
C18	C19	1.388878
C19	C21	1.391354
C19	H45	1.083928
C20	C22	1.384643
C20	H46	1.083331
C21	C23	1.385619
C22	H47	1.082527
C22	C23	1.388558
C23	H48	1.082881
C25	C27	1.390191
C25	C26	1.388621
C26	C28	1.387092
C26	H49	1.082997
C27	C29	1.387531
C27	H50	1.082736
C28	C30	1.388109
C28	H51	1.082499
C29	C30	1.388247
C29	H52	1.082473
C30	H53	1.081981

Solvation input


CPCM Dielectric	-0.02327602Eh
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	-3928.11299847	Eh
Nuclear Repulsion	3492.10306006	Eh
Electronic Energy	-7420.21605853	Eh
One Electron Energy	-12381.43892719	Eh
Two Electron Energy	4961.22286866	Eh
Potential Energy	-7846.91071035	Eh
Kinetic Energy	3918.79771188	Eh
Virial Ratio	2.00237708
Dispersion correction	-0.031983645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.85115	37.70453	-1.14663
y	93.37071	-91.71891	1.65180
z	-4.69781	4.93343	0.23562
μ [Debye]			5.14594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11299847	Eh
Final Single Point Energy	-3928.14498211
CPCM Dielectric	-0.02327602	Eh
Nuclear Repulsion	3492.10306006	Eh
Dispersion correction	-0.031983645	Eh

Report data

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