Halfenprox_CONF335_octanol

Title:	Halfenprox_CONF335_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412047
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_CONF335_octanol
Br	2.404156	-4.121224	-0.815247
F	4.070953	-2.255459	0.169300
F	2.881729	-1.580685	-1.491272
O	-3.548882	0.953968	0.400421
O	2.033208	-1.738465	0.562373
O	0.309798	4.124377	-0.265184
C	-3.600781	-1.356291	-0.268401
C	-4.120701	-0.290902	0.704312
C	-2.091158	-1.480090	-0.086952
C	-3.969570	-0.983170	-1.707304
C	-4.325079	-2.661113	0.073676
C	-1.542343	-2.395120	0.811153
C	-1.206406	-0.639644	-0.763991
C	-3.803695	1.951279	1.352971
C	-0.173251	-2.488536	1.011562
C	0.165469	-0.709056	-0.571714
C	0.669177	-1.650239	0.307677
C	-2.991029	3.173900	1.029212
C	-1.698562	3.048277	0.528017
C	-3.515582	4.440803	1.261668
C	-0.942514	4.185812	0.280843
C	-2.752037	5.570048	1.004395
C	-1.459854	5.451834	0.517576
C	2.848797	-2.273502	-0.347052
C	1.223115	3.194302	0.142130
C	1.277043	2.697524	1.439350
C	2.166099	2.802191	-0.800337
C	2.275991	1.795913	1.779488
C	3.165888	1.910272	-0.441282
C	3.224858	1.398652	0.847842
H	-5.217835	-0.241655	0.636636
H	-3.875609	-0.588929	1.734584
H	-3.610616	-1.738180	-2.409222
H	-5.055367	-0.929838	-1.808973
H	-3.572196	-0.020878	-2.026102
H	-5.387968	-2.567624	-0.154322
H	-4.248819	-2.927297	1.128928
H	-3.936085	-3.495974	-0.511189
H	-2.179178	-3.061840	1.375604
H	-1.573396	0.097412	-1.463701
H	-4.870574	2.210472	1.386417
H	-3.538200	1.596510	2.360033
H	0.227903	-3.207941	1.713775
H	0.815418	-0.019747	-1.094180
H	-1.282170	2.067835	0.333460
H	-4.525624	4.546265	1.638422
H	-3.166105	6.553842	1.183124
H	-0.860371	6.329859	0.312897
H	0.558518	3.007244	2.187215
H	2.118758	3.201184	-1.806068
H	2.313512	1.410111	2.790186
H	3.901492	1.614486	-1.178115
H	4.003258	0.700352	1.124704

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	1.957291
F2	C24	1.326880
F3	C24	1.338028
O4	C14	1.402466
O4	C8	1.403221
O5	C17	1.390408
O5	C24	1.333606
O6	C21	1.367554
O6	C25	1.365684
C7	C9	1.525520
C7	C10	1.531557
C7	C11	1.531073
C7	C8	1.533474
C8	H31	1.100322
C8	H32	1.100159
C9	C12	1.394658
C9	C13	1.395535
C10	H34	1.091850
C10	H33	1.091594
C10	H35	1.088827
C11	H37	1.090975
C11	H38	1.091044
C11	H36	1.091080
C12	H39	1.081055
C12	C15	1.386832
C13	C16	1.387022
C13	H40	1.080522
C14	H42	1.100237
C14	H41	1.098422
C14	C18	1.503346
C15	C17	1.381261
C15	H43	1.082391
C16	H44	1.081920
C16	C17	1.383068
C18	C19	1.391923
C18	C20	1.390768
C19	C21	1.388052
C19	H45	1.082821
C20	H46	1.083167
C20	C22	1.387222
C21	C23	1.387982
C22	C23	1.385895
C22	H47	1.082242
C23	H48	1.082682
C25	C27	1.389681
C25	C26	1.390135
C26	H49	1.082362
C26	C28	1.387982
C27	C29	1.387090
C27	H50	1.083020
C28	H51	1.082479
C28	C30	1.387851
C29	H52	1.082370
C29	C30	1.388191
C30	H53	1.081750

Solvation input


CPCM Dielectric	-0.02192856Eh
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	-3928.11559123	Eh
Nuclear Repulsion	3531.39996992	Eh
Electronic Energy	-7459.51556115	Eh
One Electron Energy	-12460.26535751	Eh
Two Electron Energy	5000.74979637	Eh
Potential Energy	-7846.90766851	Eh
Kinetic Energy	3918.79207728	Eh
Virial Ratio	2.00237918
Dispersion correction	-0.031532986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.24648	67.14454	-2.10194
y	56.32972	-56.60098	-0.27126
z	15.23202	-14.22659	1.00544
μ [Debye]			5.96246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11559123	Eh
Final Single Point Energy	-3928.14712421
CPCM Dielectric	-0.02192856	Eh
Nuclear Repulsion	3531.39996992	Eh
Dispersion correction	-0.031532986	Eh

Report data

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