Halfenprox_CONF133_octanol

Title:	Halfenprox_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412097
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_CONF133_octanol
Br	1.570971	-0.624691	2.147366
F	3.656699	-2.024752	1.181831
F	2.046368	-3.248508	1.898275
O	-3.293031	0.523245	-0.476384
O	1.945105	-2.240530	-0.082673
O	1.246434	2.462274	0.478948
C	-3.431662	-1.454868	-1.807289
C	-4.069217	-0.629438	-0.683404
C	-1.988368	-1.729780	-1.401894
C	-3.537162	-0.687961	-3.125845
C	-4.218824	-2.760795	-1.948725
C	-1.719904	-2.509170	-0.276219
C	-0.900043	-1.170561	-2.064817
C	-3.509038	1.181797	0.740141
C	-0.432129	-2.710518	0.192948
C	0.397858	-1.347754	-1.606470
C	0.620749	-2.102054	-0.471004
C	-2.368337	2.124584	1.013598
C	-1.083300	1.842004	0.560451
C	-2.591089	3.267821	1.775480
C	-0.043528	2.714674	0.856841
C	-1.540015	4.116616	2.085437
C	-0.260816	3.852810	1.619240
C	2.333397	-2.145426	1.189706
C	1.565093	2.086661	-0.791235
C	0.800550	2.422426	-1.903190
C	2.760137	1.391613	-0.945601
C	1.240764	2.052545	-3.167095
C	3.192199	1.041394	-2.215085
C	2.433801	1.363649	-3.333522
H	-5.102911	-0.368958	-0.953845
H	-4.122385	-1.229516	0.235774
H	-3.091753	-1.247468	-3.950619
H	-4.588254	-0.527500	-3.373402
H	-3.060728	0.292113	-3.091970
H	-4.228629	-3.349760	-1.030904
H	-3.796040	-3.384684	-2.737730
H	-5.257924	-2.554185	-2.213599
H	-2.530188	-2.972495	0.272283
H	-1.042543	-0.562789	-2.947567
H	-4.456986	1.736913	0.736533
H	-3.578663	0.456500	1.564125
H	-0.281747	-3.334357	1.062678
H	1.227666	-0.888828	-2.128458
H	-0.890567	0.947260	-0.018525
H	-3.590340	3.494415	2.127699
H	-1.718371	5.002391	2.681287
H	0.561672	4.519604	1.845332
H	-0.124378	2.974974	-1.799556
H	3.352787	1.139360	-0.075704
H	0.642834	2.318786	-4.029478
H	4.125700	0.504880	-2.327268
H	2.771367	1.085760	-4.323250

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	1.952189
F2	C24	1.328816
F3	C24	1.342105
O4	C14	1.400101
O4	C8	1.404991
O5	C17	1.387046
O5	C24	1.333703
O6	C25	1.362349
O6	C21	1.367666
C7	C8	1.533274
C7	C9	1.524145
C7	C10	1.529008
C7	C11	1.531363
C8	H32	1.099003
C8	H31	1.099778
C9	C13	1.391634
C9	C12	1.395230
C10	H34	1.091708
C10	H33	1.091645
C10	H35	1.090267
C11	H38	1.092051
C11	H37	1.091106
C11	H36	1.090583
C12	H39	1.082629
C12	C15	1.385288
C13	C16	1.387814
C13	H40	1.081176
C14	C18	1.504933
C14	H41	1.098532
C14	H42	1.099933
C15	H43	1.080842
C15	C17	1.385501
C16	H44	1.082435
C16	C17	1.381279
C18	C20	1.391788
C18	C19	1.391587
C19	C21	1.389434
C19	H45	1.083017
C20	C22	1.386103
C20	H46	1.083469
C21	C23	1.387018
C22	H47	1.082333
C22	C23	1.386825
C23	H48	1.082690
C25	C27	1.391061
C25	C26	1.390578
C26	C28	1.388545
C26	H49	1.082378
C27	H50	1.082398
C27	C29	1.385973
C28	C30	1.387665
C28	H51	1.082640
C29	H52	1.082523
C29	C30	1.389215
C30	H53	1.082005

Solvation input


CPCM Dielectric	-0.02127966Eh
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	-3928.11367355	Eh
Nuclear Repulsion	3740.56257461	Eh
Electronic Energy	-7668.67624816	Eh
One Electron Energy	-12878.96371708	Eh
Two Electron Energy	5210.28746892	Eh
Potential Energy	-7846.88706909	Eh
Kinetic Energy	3918.77339554	Eh
Virial Ratio	2.00238347
Dispersion correction	-0.035048459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.18432	53.90188	-2.28244
y	14.75061	-14.85998	-0.10937
z	-46.09612	45.57779	-0.51834
μ [Debye]			5.95570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11367355	Eh
Final Single Point Energy	-3928.14872201
CPCM Dielectric	-0.02127966	Eh
Nuclear Repulsion	3740.56257461	Eh
Dispersion correction	-0.035048459	Eh

Report data

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