Halfenprox_CONF592_octanol

Title:	Halfenprox_CONF592_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460361
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_CONF592_octanol
Br	3.031976	-4.502832	-0.126975
F	0.545567	-4.838519	0.807477
F	1.653422	-3.351955	1.871952
O	-3.993435	0.953340	-0.751691
O	0.919350	-2.875480	-0.173992
O	0.338586	4.884897	-1.254448
C	-3.861740	-0.158262	1.375935
C	-3.891875	1.180672	0.634308
C	-2.601428	-0.910862	0.964486
C	-5.137746	-0.945342	1.076699
C	-3.835809	0.142014	2.878875
C	-1.346895	-0.437091	1.353659
C	-2.636775	-2.051881	0.167827
C	-3.609236	2.053127	-1.540064
C	-0.177086	-1.086439	0.996372
C	-1.475441	-2.718771	-0.201960
C	-0.256490	-2.232044	0.225255
C	-2.111786	2.226549	-1.591999
C	-1.534019	3.468354	-1.361529
C	-1.292681	1.133941	-1.865961
C	-0.155662	3.621148	-1.429496
C	0.082268	1.295720	-1.925266
C	0.664170	2.538337	-1.714679
C	1.399810	-3.820652	0.643819
C	1.452717	5.092571	-0.490892
C	2.298937	6.120656	-0.883986
C	1.717011	4.362413	0.662001
C	3.415826	6.418819	-0.117515
C	2.844567	4.664862	1.411970
C	3.699009	5.689427	1.028907
H	-4.747626	1.775424	0.985412
H	-2.986978	1.752870	0.878149
H	-5.149658	-1.896035	1.612071
H	-6.007292	-0.375149	1.407974
H	-5.277242	-1.158507	0.017771
H	-4.756180	0.644691	3.181409
H	-3.005899	0.788167	3.166891
H	-3.756302	-0.778544	3.458350
H	-1.263008	0.462718	1.949492
H	-3.578952	-2.451940	-0.179241
H	-3.991282	1.857539	-2.545241
H	-4.084023	2.980920	-1.195644
H	0.782067	-0.689885	1.302890
H	-1.530007	-3.598728	-0.829842
H	-2.155029	4.325770	-1.127832
H	-1.725245	0.156337	-2.038378
H	0.715084	0.445444	-2.144779
H	1.739017	2.653657	-1.775869
H	2.079427	6.685606	-1.781266
H	1.054407	3.567995	0.981339
H	4.072039	7.221997	-0.426752
H	3.049400	4.093721	2.308262
H	4.574849	5.919390	1.620931

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	1.929627
F2	C24	1.338868
F3	C24	1.338771
O4	C8	1.408186
O4	C14	1.406653
O5	C17	1.398573
O5	C24	1.339032
O6	C25	1.366541
O6	C21	1.368205
C7	C10	1.528800
C7	C11	1.532862
C7	C9	1.524494
C7	C8	1.530903
C8	H32	1.098047
C8	H31	1.099688
C9	C13	1.392063
C9	C12	1.396341
C10	H34	1.091317
C10	H33	1.091138
C10	H35	1.089140
C11	H38	1.090660
C11	H37	1.090513
C11	H36	1.091464
C12	C15	1.384832
C12	H39	1.082456
C13	H40	1.080833
C13	C16	1.389310
C14	H42	1.097656
C14	H41	1.092975
C14	C18	1.508353
C15	C17	1.383234
C15	H43	1.082212
C16	H44	1.082376
C16	C17	1.380311
C18	C20	1.392760
C18	C19	1.388888
C19	H45	1.084172
C19	C21	1.388464
C20	C22	1.385704
C20	H46	1.082843
C21	C23	1.387780
C22	C23	1.388184
C22	H47	1.082410
C23	H48	1.082746
C25	C26	1.388370
C25	C27	1.390016
C26	C28	1.387018
C26	H49	1.082804
C27	H50	1.082645
C27	C29	1.387556
C28	C30	1.387980
C28	H51	1.082284
C29	H52	1.082358
C29	C30	1.387999
C30	H53	1.081883

Solvation input


CPCM Dielectric	-0.02302861Eh
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	-3928.11450888	Eh
Nuclear Repulsion	3366.21911971	Eh
Electronic Energy	-7294.33362859	Eh
One Electron Energy	-12129.31127224	Eh
Two Electron Energy	4834.97764366	Eh
Potential Energy	-7846.93272770	Eh
Kinetic Energy	3918.81821882	Eh
Virial Ratio	2.00237222
Dispersion correction	-0.029163774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.12371	63.41444	-0.70928
y	81.81247	-80.89826	0.91421
z	6.54176	-5.94679	0.59497
μ [Debye]			3.30711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11450888	Eh
Final Single Point Energy	-3928.14367265
CPCM Dielectric	-0.02302861	Eh
Nuclear Repulsion	3366.21911971	Eh
Dispersion correction	-0.029163774	Eh

Report data

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