Halfenprox_CONF514_octanol

Title:	Halfenprox_CONF514_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460352
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_CONF514_octanol
Br	2.426534	-4.976135	0.056797
F	2.414543	-2.301332	-0.006163
F	0.895997	-3.182529	-1.233866
O	-3.142939	1.237536	-1.235889
O	0.638619	-3.217850	0.974273
O	1.891913	3.795313	-0.676229
C	-3.473634	0.744377	1.091802
C	-3.148069	1.815826	0.048376
C	-2.385213	-0.322015	1.035943
C	-4.869719	0.178100	0.831875
C	-3.484491	1.418844	2.468955
C	-2.634233	-1.627539	0.621511
C	-1.074176	0.000363	1.392596
C	-2.412904	1.966550	-2.199421
C	-1.623820	-2.578833	0.569306
C	-0.052745	-0.935430	1.355411
C	-0.343947	-2.223965	0.944303
C	-0.929299	1.842997	-1.971442
C	-0.205773	2.909123	-1.454105
C	-0.286372	0.628912	-2.207409
C	1.145107	2.756406	-1.162863
C	1.066011	0.495197	-1.940684
C	1.789090	1.554440	-1.405738
C	1.501496	-3.282897	-0.045851
C	1.410211	4.549097	0.357841
C	0.675528	3.999617	1.403360
C	1.732781	5.899660	0.356799
C	0.257085	4.818482	2.442914
C	1.317257	6.703491	1.408716
C	0.572523	6.170617	2.452740
H	-3.892434	2.623643	0.102108
H	-2.176976	2.265261	0.290903
H	-5.144108	-0.566678	1.581282
H	-5.606723	0.981684	0.888281
H	-4.971308	-0.284412	-0.149940
H	-3.684182	0.691412	3.257204
H	-4.267293	2.178764	2.514854
H	-2.540704	1.912692	2.704633
H	-3.629656	-1.933310	0.330828
H	-0.826383	1.004090	1.713861
H	-2.683521	1.545139	-3.169727
H	-2.709235	3.023189	-2.209545
H	-1.843135	-3.591836	0.256262
H	0.946468	-0.658254	1.664508
H	-0.700749	3.857422	-1.275760
H	-0.843594	-0.210762	-2.605816
H	1.566676	-0.443334	-2.138042
H	2.843486	1.448196	-1.183212
H	0.433905	2.944067	1.417846
H	2.308731	6.314980	-0.461248
H	-0.315530	4.388435	3.255295
H	1.573115	7.755348	1.404705
H	0.244634	6.801716	3.268599

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	1.932172
F2	C24	1.341156
F3	C24	1.337192
O4	C8	1.408468
O4	C14	1.411668
O5	C17	1.397906
O5	C24	1.337700
O6	C25	1.367307
O6	C21	1.368890
C7	C10	1.528818
C7	C9	1.524786
C7	C8	1.530599
C7	C11	1.533484
C8	H32	1.097193
C8	H31	1.099788
C9	C13	1.396405
C9	C12	1.392177
C10	H33	1.091602
C10	H34	1.091835
C10	H35	1.090045
C11	H38	1.090946
C11	H37	1.091954
C11	H36	1.091041
C12	H39	1.081138
C12	C15	1.388748
C13	H40	1.082627
C13	C16	1.385790
C14	C18	1.506095
C14	H41	1.091932
C14	H42	1.097452
C15	C17	1.380083
C15	H43	1.082715
C16	C17	1.383521
C16	H44	1.082032
C18	C19	1.388435
C18	C20	1.393929
C19	C21	1.390331
C19	H45	1.084472
C20	C22	1.384905
C20	H46	1.083641
C21	C23	1.385072
C22	H47	1.081876
C22	C23	1.389606
C23	H48	1.082846
C25	C27	1.388551
C25	C26	1.390970
C26	C28	1.387915
C26	H49	1.082948
C27	C29	1.387564
C27	H50	1.083241
C28	C30	1.388476
C28	H51	1.082955
C29	C30	1.388729
C29	H52	1.082535
C30	H53	1.082323

Solvation input


CPCM Dielectric	-0.02471005Eh
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	-3928.11314289	Eh
Nuclear Repulsion	3493.34231698	Eh
Electronic Energy	-7421.45545987	Eh
One Electron Energy	-12383.45650349	Eh
Two Electron Energy	4962.00104362	Eh
Potential Energy	-7846.90679889	Eh
Kinetic Energy	3918.79365600	Eh
Virial Ratio	2.00237815
Dispersion correction	-0.032398254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.85624	58.57977	-1.27648
y	90.32351	-89.09642	1.22709
z	10.16380	-9.54089	0.62291
μ [Debye]			4.77097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11314289	Eh
Final Single Point Energy	-3928.14554114
CPCM Dielectric	-0.02471005	Eh
Nuclear Repulsion	3493.34231698	Eh
Dispersion correction	-0.032398254	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License