Halfenprox_CONF499_octanol

Title:	Halfenprox_CONF499_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460347
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_CONF499_octanol
Br	2.793768	-2.532703	-1.907174
F	1.626423	-4.941703	-1.743600
F	3.537253	-4.864942	-0.779982
O	-3.816973	1.228842	0.426895
O	1.880072	-4.000318	0.258883
O	-0.373060	4.889133	0.828379
C	-2.471395	-0.498988	1.413370
C	-2.745303	0.350366	0.163062
C	-1.293378	-1.409767	1.086445
C	-3.695839	-1.356583	1.760030
C	-2.167197	0.419432	2.597684
C	-1.414009	-2.378362	0.088390
C	-0.075256	-1.332631	1.757842
C	-4.148766	2.094834	-0.623021
C	-0.380049	-3.245612	-0.225695
C	0.977908	-2.182454	1.452162
C	0.814626	-3.134574	0.465200
C	-3.148438	3.201956	-0.854577
C	-2.233905	3.556679	0.126286
C	-3.154638	3.897911	-2.061545
C	-1.308698	4.562644	-0.120650
C	-2.261486	4.935910	-2.275476
C	-1.317665	5.268402	-1.311703
C	2.405423	-4.193335	-0.950210
C	0.385991	3.876082	1.349784
C	0.837009	2.817553	0.567765
C	0.728028	3.957242	2.692572
C	1.623822	1.832416	1.145800
C	1.524422	2.968745	3.254746
C	1.968704	1.899321	2.489353
H	-1.832760	0.900197	-0.103989
H	-2.993072	-0.293276	-0.692464
H	-4.005178	-1.991920	0.928924
H	-3.482787	-2.005322	2.611250
H	-4.549597	-0.734279	2.029876
H	-3.032188	1.036121	2.837752
H	-1.328764	1.090673	2.397579
H	-1.930041	-0.156546	3.493987
H	-2.340657	-2.484245	-0.460855
H	0.079357	-0.602579	2.539226
H	-4.301805	1.544251	-1.561201
H	-5.115106	2.534768	-0.360114
H	-0.533269	-3.997571	-0.986577
H	1.916666	-2.104201	1.985799
H	-2.221852	3.041707	1.079334
H	-3.861788	3.625912	-2.836488
H	-2.278011	5.476351	-3.213203
H	-0.594523	6.054750	-1.487511
H	0.584906	2.757843	-0.483573
H	0.373308	4.787554	3.290689
H	1.971148	1.008382	0.535350
H	1.790013	3.033839	4.302130
H	2.581293	1.125681	2.933566

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	1.955579
F2	C24	1.340285
F3	C24	1.327054
O4	C14	1.400840
O4	C8	1.410604
O5	C17	1.388256
O5	C24	1.332349
O6	C21	1.372104
O6	C25	1.369049
C7	C11	1.529258
C7	C10	1.534570
C7	C8	1.536131
C7	C9	1.524507
C8	H32	1.098904
C8	H31	1.098347
C9	C13	1.393034
C9	C12	1.396009
C10	H35	1.090404
C10	H34	1.091251
C10	H33	1.090908
C11	H37	1.092509
C11	H36	1.089104
C11	H38	1.091491
C12	H39	1.082385
C12	C15	1.385585
C13	H40	1.080482
C13	C16	1.387369
C14	C18	1.509965
C14	H42	1.093835
C14	H41	1.098519
C15	H43	1.080676
C15	C17	1.384527
C16	C17	1.381046
C16	H44	1.082663
C18	C19	1.387188
C18	C20	1.393256
C19	C21	1.388867
C19	H45	1.083348
C20	H46	1.083781
C20	C22	1.385976
C21	C23	1.384479
C22	H47	1.082442
C22	C23	1.389319
C23	H48	1.082675
C25	C26	1.391206
C25	C27	1.388040
C26	H49	1.082789
C26	C28	1.386973
C27	C29	1.388312
C27	H50	1.083046
C28	H51	1.082736
C28	C30	1.388724
C29	C30	1.388121
C29	H52	1.082492
C30	H53	1.082178

Solvation input


CPCM Dielectric	-0.02141070Eh
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	-3928.11441928	Eh
Nuclear Repulsion	3468.32614484	Eh
Electronic Energy	-7396.44056412	Eh
One Electron Energy	-12332.75341749	Eh
Two Electron Energy	4936.31285337	Eh
Potential Energy	-7846.89777173	Eh
Kinetic Energy	3918.78335245	Eh
Virial Ratio	2.00238111
Dispersion correction	-0.031622625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.74030	62.72541	-1.01489
y	55.25421	-55.08014	0.17407
z	37.44921	-37.66261	-0.21340
μ [Debye]			2.67293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11441928	Eh
Final Single Point Energy	-3928.1460419
CPCM Dielectric	-0.0214107	Eh
Nuclear Repulsion	3468.32614484	Eh
Dispersion correction	-0.031622625	Eh

Report data

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