Halfenprox_CONF35_octanol

Title:	Halfenprox_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460321
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF35_octanol
Br	2.574622	-3.760977	-0.190547
F	2.894805	-1.615324	1.402790
F	4.027720	-1.518573	-0.417572
O	-3.583414	0.671265	1.343498
O	1.941371	-1.077905	-0.533334
O	0.171683	3.127956	-1.125039
C	-3.743542	-1.222796	-0.114232
C	-4.173261	0.223997	0.145340
C	-2.221955	-1.251104	-0.203981
C	-4.377835	-1.671148	-1.434730
C	-4.282141	-2.125919	0.996649
C	-1.566273	-0.698101	-1.306092
C	-1.425447	-1.753089	0.818335
C	-3.784091	2.032178	1.614091
C	-0.185964	-0.667462	-1.392122
C	-0.036684	-1.719149	0.764363
C	0.574692	-1.182740	-0.354071
C	-3.002165	2.955370	0.711618
C	-1.742484	2.588626	0.246010
C	-3.529961	4.193306	0.361320
C	-1.025635	3.466164	-0.555454
C	-2.800528	5.065791	-0.432840
C	-1.543042	4.709536	-0.893022
C	2.840414	-1.837274	0.083334
C	1.240079	2.675836	-0.410967
C	2.321799	2.248723	-1.176361
C	1.316595	2.664617	0.976238
C	3.474217	1.803002	-0.552680
C	2.476490	2.200194	1.585820
C	3.557096	1.766277	0.833689
H	-3.875431	0.853694	-0.703759
H	-5.269908	0.277450	0.213860
H	-4.080925	-2.691480	-1.682088
H	-5.466813	-1.654001	-1.357960
H	-4.105123	-1.032653	-2.275466
H	-3.953723	-1.830616	1.992689
H	-3.985407	-3.165003	0.842375
H	-5.373340	-2.095219	0.996841
H	-2.132509	-0.274084	-2.125244
H	-1.873094	-2.183770	1.702781
H	-4.849341	2.296355	1.570421
H	-3.464892	2.186383	2.648943
H	0.298611	-0.243668	-2.262552
H	0.517603	-2.104297	1.607822
H	-1.329808	1.618688	0.496527
H	-4.518272	4.473652	0.705891
H	-3.216271	6.027748	-0.703851
H	-0.972491	5.379396	-1.523999
H	2.254453	2.272022	-2.257186
H	0.497497	3.013723	1.590415
H	4.310125	1.476642	-1.157819
H	2.528606	2.186643	2.667037
H	4.454743	1.408721	1.320441

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	1.961196
F2	C24	1.339098
F3	C24	1.327469
O4	C8	1.408386
O4	C14	1.401990
O5	C17	1.382366
O5	C24	1.328608
O6	C25	1.362271
O6	C21	1.368350
C7	C8	1.531420
C7	C9	1.524494
C7	C11	1.529633
C7	C10	1.532012
C8	H31	1.098267
C8	H32	1.100085
C9	C12	1.396560
C9	C13	1.389800
C10	H33	1.091063
C10	H34	1.091815
C10	H35	1.090360
C11	H36	1.089568
C11	H38	1.091631
C11	H37	1.091580
C12	H39	1.082323
C12	C15	1.383327
C13	C16	1.390226
C13	H40	1.080795
C14	H41	1.098387
C14	C18	1.509354
C14	H42	1.093886
C15	H43	1.082618
C15	C17	1.386239
C16	H44	1.080276
C16	C17	1.382899
C18	C19	1.392152
C18	C20	1.390598
C19	H45	1.083439
C19	C21	1.387908
C20	H46	1.083551
C20	C22	1.387081
C21	C23	1.388393
C22	C23	1.385625
C22	H47	1.082428
C23	H48	1.082762
C25	C27	1.389359
C25	C26	1.392254
C26	H49	1.083172
C26	C28	1.384093
C27	C29	1.390193
C27	H50	1.081670
C28	C30	1.389330
C28	H51	1.082334
C29	H52	1.082557
C29	C30	1.386252
C30	H53	1.081917

Solvation input


CPCM Dielectric	-0.02209000Eh
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	-3928.11381677	Eh
Nuclear Repulsion	3610.68317251	Eh
Electronic Energy	-7538.79698927	Eh
One Electron Energy	-12619.11472089	Eh
Two Electron Energy	5080.31773161	Eh
Potential Energy	-7846.90114579	Eh
Kinetic Energy	3918.78732903	Eh
Virial Ratio	2.00237994
Dispersion correction	-0.033680572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.46692	69.41220	-2.05472
y	53.19861	-52.72826	0.47034
z	2.91632	-2.81761	0.09871
μ [Debye]			5.36363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11381677	Eh
Final Single Point Energy	-3928.14749734
CPCM Dielectric	-0.02209	Eh
Nuclear Repulsion	3610.68317251	Eh
Dispersion correction	-0.033680572	Eh

Report data

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