Halfenprox_CONF10_octanol

Title:	Halfenprox_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418921
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_CONF10_octanol
Br	3.783362	-1.918839	-1.730595
F	1.885701	-3.215003	-0.338378
F	2.719957	-1.531160	0.695272
O	-4.561277	0.529434	-0.457860
O	1.322774	-1.170173	-0.998121
O	0.203288	2.118551	-0.633656
C	-4.145286	-1.597179	0.590388
C	-4.617509	-0.150462	0.775015
C	-2.677492	-1.567961	0.177882
C	-5.030732	-2.303279	-0.437352
C	-4.317413	-2.316598	1.932812
C	-2.254352	-1.869041	-1.113751
C	-1.703912	-1.161571	1.091912
C	-4.635799	1.927178	-0.346231
C	-0.919272	-1.767921	-1.483040
C	-0.367833	-1.046125	0.742633
C	0.010485	-1.346689	-0.554316
C	-3.327263	2.568522	0.046538
C	-2.123249	2.041141	-0.407653
C	-3.312923	3.720068	0.825877
C	-0.926226	2.667714	-0.095372
C	-2.110547	4.348016	1.120655
C	-0.907938	3.834482	0.659958
C	2.288522	-1.950694	-0.502788
C	1.376442	2.058720	0.061921
C	2.539113	2.058254	-0.698594
C	1.439353	1.924815	1.444400
C	3.768254	1.922366	-0.072959
C	2.679206	1.804671	2.057659
C	3.847240	1.803840	1.308176
H	-5.647190	-0.148754	1.161174
H	-3.991934	0.344678	1.529677
H	-4.728746	-3.343832	-0.570273
H	-6.065966	-2.306609	-0.090684
H	-5.021956	-1.827350	-1.417263
H	-3.945031	-3.340462	1.876446
H	-5.373430	-2.363716	2.205673
H	-3.796221	-1.818663	2.751166
H	-2.961467	-2.191210	-1.865258
H	-1.980080	-0.905355	2.106705
H	-4.932972	2.299819	-1.330936
H	-5.423522	2.234247	0.354223
H	-0.612434	-1.998586	-2.495315
H	0.349328	-0.702678	1.475362
H	-2.104155	1.145160	-1.016550
H	-4.242629	4.131873	1.200166
H	-2.105941	5.250572	1.718381
H	0.022464	4.338928	0.887799
H	2.475497	2.151716	-1.775528
H	0.539390	1.908088	2.045540
H	4.669801	1.919409	-0.671684
H	2.725201	1.700923	3.134309
H	4.808427	1.704822	1.795140

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	1.934702
F2	C24	1.337076
F3	C24	1.340706
O4	C14	1.404173
O4	C8	1.409043
O5	C24	1.336876
O5	C17	1.396504
O6	C25	1.365173
O6	C21	1.366430
C7	C9	1.524937
C7	C11	1.532741
C7	C8	1.532994
C7	C10	1.529327
C8	H31	1.099711
C8	H32	1.098191
C9	C12	1.392125
C9	C13	1.395873
C10	H33	1.091611
C10	H35	1.089409
C10	H34	1.091741
C11	H37	1.091717
C11	H38	1.090543
C11	H36	1.090937
C12	H39	1.081003
C12	C15	1.388898
C13	H40	1.082460
C13	C16	1.385796
C14	H42	1.097923
C14	C18	1.509257
C14	H41	1.093991
C15	C17	1.380005
C15	H43	1.082616
C16	H44	1.081281
C16	C17	1.384030
C18	C19	1.390708
C18	C20	1.390551
C19	H45	1.083468
C19	C21	1.386715
C20	C22	1.388136
C20	H46	1.083526
C21	C23	1.390038
C22	H47	1.082546
C22	C23	1.386444
C23	H48	1.082601
C25	C27	1.390373
C25	C26	1.389312
C26	C28	1.385883
C26	H49	1.082852
C27	H50	1.082397
C27	C29	1.388437
C28	C30	1.388460
C28	H51	1.082251
C29	C30	1.387814
C29	H52	1.082615
C30	H53	1.082044

Solvation input


CPCM Dielectric	-0.02314455Eh
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	-3928.11351103	Eh
Nuclear Repulsion	3626.89448953	Eh
Electronic Energy	-7555.00800055	Eh
One Electron Energy	-12651.99411583	Eh
Two Electron Energy	5096.98611527	Eh
Potential Energy	-7846.90021872	Eh
Kinetic Energy	3918.78670770	Eh
Virial Ratio	2.00238002
Dispersion correction	-0.034515425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.59546	82.07671	-1.51875
y	30.44424	-29.89932	0.54492
z	29.36619	-28.17684	1.18935
μ [Debye]			5.09508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11351103	Eh
Final Single Point Energy	-3928.14802645
CPCM Dielectric	-0.02314455	Eh
Nuclear Repulsion	3626.89448953	Eh
Dispersion correction	-0.034515425	Eh

Report data

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