Halfenprox_CONF84_octanol

Title:	Halfenprox_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418807
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_CONF84_octanol
Br	1.950451	-3.522859	1.036944
F	3.547727	-1.405034	0.586740
F	2.521700	-2.109920	-1.165829
O	-4.211994	1.115414	-0.932085
O	1.490159	-0.869988	0.367148
O	0.858802	2.059255	-0.740297
C	-4.155453	-1.221737	-0.319450
C	-4.671496	0.181696	0.018878
C	-2.638261	-1.213095	-0.175274
C	-4.614450	-1.618849	-1.721935
C	-4.784685	-2.201804	0.677425
C	-2.063118	-1.059694	1.088563
C	-1.776649	-1.286231	-1.265527
C	-3.953840	2.405883	-0.421055
C	-0.692837	-0.985505	1.259360
C	-0.396247	-1.204000	-1.118416
C	0.130230	-1.057762	0.149782
C	-2.606644	2.474717	0.249896
C	-1.459683	2.298537	-0.520307
C	-2.480905	2.661843	1.620569
C	-0.209869	2.303391	0.075016
C	-1.222388	2.662193	2.211042
C	-0.080595	2.474660	1.450030
C	2.375212	-1.837624	0.138522
C	2.050737	2.700588	-0.561053
C	3.195838	1.987121	-0.891515
C	2.139784	4.021255	-0.136187
C	4.436062	2.598848	-0.790629
C	3.389367	4.615449	-0.028735
C	4.541430	3.911230	-0.350535
H	-5.770686	0.173103	0.031341
H	-4.346601	0.448691	1.032004
H	-4.283465	-2.627679	-1.975413
H	-5.705148	-1.613643	-1.767018
H	-4.256864	-0.946561	-2.501262
H	-5.869491	-2.223039	0.556281
H	-4.582472	-1.938056	1.716022
H	-4.414205	-3.214867	0.514466
H	-2.687482	-0.981640	1.969318
H	-2.167320	-1.394709	-2.267685
H	-3.981470	3.086348	-1.275535
H	-4.740834	2.729229	0.270692
H	-0.268900	-0.854352	2.246442
H	0.235221	-1.224058	-1.996023
H	-1.536620	2.155019	-1.592181
H	-3.364668	2.804598	2.230530
H	-1.128561	2.794677	3.281264
H	0.891575	2.456104	1.926039
H	3.112839	0.966155	-1.240951
H	1.250843	4.590058	0.105624
H	5.325285	2.039245	-1.051003
H	3.456888	5.643230	0.304170
H	5.511313	4.383026	-0.264306

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	1.956426
F2	C24	1.327714
F3	C24	1.340498
O4	C14	1.411774
O4	C8	1.409717
O5	C24	1.331130
O5	C17	1.389933
O6	C21	1.366161
O6	C25	1.365337
C7	C9	1.524051
C7	C10	1.528182
C7	C11	1.533044
C7	C8	1.533098
C8	H31	1.099294
C8	H32	1.096935
C9	C12	1.396999
C9	C13	1.391537
C10	H35	1.089582
C10	H34	1.091642
C10	H33	1.091577
C11	H38	1.090921
C11	H37	1.090476
C11	H36	1.091756
C12	H39	1.082429
C12	C15	1.382876
C13	H40	1.081070
C13	C16	1.390652
C14	H41	1.092672
C14	H42	1.096552
C14	C18	1.506602
C15	H43	1.082245
C15	C17	1.383410
C16	H44	1.081364
C16	C17	1.380902
C18	C20	1.389090
C18	C19	1.392757
C19	H45	1.084173
C19	C21	1.384366
C20	C22	1.390152
C20	H46	1.083267
C21	C23	1.391657
C22	H47	1.082465
C22	C23	1.384918
C23	H48	1.082610
C25	C27	1.390180
C25	C26	1.389063
C26	H49	1.082297
C26	C28	1.386558
C27	C29	1.387829
C27	H50	1.082694
C28	C30	1.388212
C28	H51	1.082436
C29	C30	1.388067
C29	H52	1.082460
C30	H53	1.081989

Solvation input


CPCM Dielectric	-0.02419790Eh
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	-3928.11475292	Eh
Nuclear Repulsion	3627.62809934	Eh
Electronic Energy	-7555.74285227	Eh
One Electron Energy	-12653.39810664	Eh
Two Electron Energy	5097.65525437	Eh
Potential Energy	-7846.91375359	Eh
Kinetic Energy	3918.79900066	Eh
Virial Ratio	2.00237720
Dispersion correction	-0.034392727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.97934	59.38574	-1.59359
y	52.41334	-51.73465	0.67868
z	-10.16710	11.10882	0.94172
μ [Debye]			5.01127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11475292	Eh
Final Single Point Energy	-3928.14914565
CPCM Dielectric	-0.0241979	Eh
Nuclear Repulsion	3627.62809934	Eh
Dispersion correction	-0.034392727	Eh

Report data

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