Halfenprox_CONF384_octanol

Title:	Halfenprox_CONF384_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460329
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_CONF384_octanol
Br	0.768534	-2.297906	2.901966
F	2.135627	-3.521466	0.948966
F	1.553507	-4.841725	2.538968
O	-3.387173	0.678100	-0.027176
O	0.057564	-4.299847	1.109036
O	0.771641	4.838148	-0.632431
C	-3.609986	-0.985578	-1.737351
C	-3.272100	0.472326	-1.415044
C	-2.636229	-1.884185	-0.983085
C	-3.448706	-1.181271	-3.248881
C	-5.068447	-1.262818	-1.372771
C	-3.046397	-2.769778	0.008917
C	-1.269422	-1.819852	-1.260445
C	-2.991650	1.957635	0.394859
C	-2.135771	-3.550339	0.707415
C	-0.342942	-2.595834	-0.582827
C	-0.791167	-3.452862	0.409291
C	-1.501330	2.177971	0.315159
C	-1.001506	3.379351	-0.167845
C	-0.613857	1.190077	0.735914
C	0.368718	3.604599	-0.206098
C	0.751740	1.420933	0.683527
C	1.257939	2.628781	0.222297
C	1.125956	-3.850579	1.766857
C	1.919699	4.989123	-1.359379
C	2.268066	4.121505	-2.387825
C	2.703916	6.097514	-1.072599
C	3.418141	4.370721	-3.122710
C	3.844787	6.340594	-1.823817
C	4.211027	5.476754	-2.846242
H	-2.258217	0.705231	-1.766506
H	-3.958373	1.136787	-1.960621
H	-3.661663	-2.213031	-3.532422
H	-4.143753	-0.538989	-3.793751
H	-2.443321	-0.942634	-3.597835
H	-5.720380	-0.597211	-1.941647
H	-5.284220	-1.101719	-0.316545
H	-5.356494	-2.286261	-1.619720
H	-4.092287	-2.864682	0.264828
H	-0.898589	-1.148615	-2.024873
H	-3.512214	2.742626	-0.169867
H	-3.316857	2.048264	1.434941
H	-2.474897	-4.228528	1.480065
H	0.702641	-2.525359	-0.848624
H	-1.677711	4.151577	-0.517285
H	-0.987593	0.244169	1.107142
H	1.442030	0.655381	1.014212
H	2.327193	2.797256	0.204483
H	1.651127	3.262832	-2.621668
H	2.417461	6.766921	-0.271055
H	3.689872	3.694286	-3.922916
H	4.453438	7.207280	-1.600268
H	5.104609	5.665001	-3.426630

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	1.956276
F2	C24	1.340409
F3	C24	1.327149
O4	C14	1.404194
O4	C8	1.407751
O5	C24	1.332678
O5	C17	1.388298
O6	C25	1.367218
O6	C21	1.365925
C7	C10	1.532655
C7	C11	1.528689
C7	C9	1.524669
C7	C8	1.530860
C8	H31	1.098057
C8	H32	1.100061
C9	C13	1.396148
C9	C12	1.391611
C10	H35	1.090649
C10	H33	1.090997
C10	H34	1.092016
C11	H36	1.091636
C11	H38	1.091508
C11	H37	1.090011
C12	H39	1.080918
C12	C15	1.387953
C13	H40	1.082786
C13	C16	1.385525
C14	C18	1.508626
C14	H42	1.093501
C14	H41	1.098232
C15	H43	1.082559
C15	C17	1.380703
C16	H44	1.081138
C16	C17	1.385533
C18	C19	1.387959
C18	C20	1.393046
C19	H45	1.084294
C19	C21	1.389141
C20	C22	1.385963
C20	H46	1.082696
C21	C23	1.387969
C22	C23	1.388477
C22	H47	1.082554
C23	H48	1.082592
C25	C27	1.387721
C25	C26	1.389900
C26	H49	1.082874
C26	C28	1.387385
C27	H50	1.082883
C27	C29	1.387445
C28	H51	1.082466
C28	C30	1.388673
C29	H52	1.082393
C29	C30	1.387697
C30	H53	1.082024

Solvation input


CPCM Dielectric	-0.02240936Eh
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	-3928.11579122	Eh
Nuclear Repulsion	3421.15272624	Eh
Electronic Energy	-7349.26851746	Eh
One Electron Energy	-12239.12557769	Eh
Two Electron Energy	4889.85706023	Eh
Potential Energy	-7846.90053769	Eh
Kinetic Energy	3918.78474647	Eh
Virial Ratio	2.00238111
Dispersion correction	-0.029115225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.62733	34.98789	-0.63944
y	50.36600	-49.66296	0.70305
z	-58.07669	56.68145	-1.39524
μ [Debye]			4.29093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11579122	Eh
Final Single Point Energy	-3928.14490645
CPCM Dielectric	-0.02240936	Eh
Nuclear Repulsion	3421.15272624	Eh
Dispersion correction	-0.029115225	Eh

Report data

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