Cyfluthrin_CONF26_octanol

Title:	Cyfluthrin_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455098
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF26_octanol
Cl	-4.902608	2.029362	1.293835
Cl	-5.289683	4.485841	-0.168017
F	4.222716	-3.152377	-1.899283
O	1.245292	1.877697	0.083337
O	-0.116168	0.262605	0.817627
O	2.982432	-3.514095	0.430496
N	4.040582	3.269688	1.131499
C	-1.742038	1.011071	-1.752564
C	-2.376462	1.661098	-0.558939
C	-0.889459	1.841061	-0.810741
C	-1.948899	1.592322	-3.130463
C	-1.647808	-0.495278	-1.761632
C	-3.248357	2.834818	-0.681011
C	0.072302	1.223686	0.117312
C	-4.330300	3.071915	0.049770
C	2.316684	1.327305	0.848820
C	2.920884	0.137952	0.146702
C	3.276288	2.423169	0.996491
C	2.713295	-1.130284	0.668002
C	3.600182	0.297405	-1.055942
C	3.152966	-2.246171	-0.026336
C	4.064352	-0.812163	-1.741928
C	3.819012	-2.070153	-1.230037
C	1.742854	-3.901011	0.873215
C	0.567033	-3.425760	0.305840
C	1.712098	-4.833712	1.899433
C	-0.648772	-3.889956	0.787365
C	0.488659	-5.295767	2.361724
C	-0.695993	-4.822976	1.813971
H	-2.615953	0.977599	0.247570
H	-0.582313	2.803136	-1.204456
H	-1.176688	1.226665	-3.809529
H	-2.915809	1.285615	-3.533635
H	-1.907083	2.680519	-3.150385
H	-1.670685	-0.936086	-0.767531
H	-2.494801	-0.904288	-2.315468
H	-0.737395	-0.826992	-2.264727
H	-2.991685	3.580497	-1.423909
H	1.982811	1.051201	1.853777
H	2.192490	-1.254281	1.609354
H	3.772627	1.283044	-1.470241
H	4.594977	-0.704509	-2.678901
H	0.586444	-2.707526	-0.504450
H	2.638149	-5.193839	2.329920
H	-1.565824	-3.519752	0.347261
H	0.465687	-6.023511	3.162616
H	-1.648540	-5.179378	2.182795

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.721090
Cl2	C15	1.722508
F3	C23	1.334944
O4	C14	1.343425
O4	C16	1.427157
O5	C14	1.204009
O6	C24	1.371954
O6	C21	1.358458
N7	C18	1.148463
C8	C12	1.509321
C8	C10	1.517500
C8	C11	1.509718
C8	C9	1.499923
C9	C10	1.518871
C9	C13	1.467215
C9	H30	1.083967
C10	C14	1.472216
C10	H31	1.083946
C11	H32	1.091396
C11	H34	1.089182
C11	H33	1.091573
C12	H35	1.087691
C12	H37	1.091783
C12	H36	1.091522
C13	C15	1.326973
C13	H38	1.083427
C16	C17	1.507510
C16	H39	1.094369
C16	C18	1.464092
C17	C19	1.386820
C17	C20	1.390404
C19	H40	1.082939
C19	C21	1.385864
C20	H41	1.082989
C20	C22	1.384620
C21	C23	1.386901
C22	H42	1.082160
C22	C23	1.380131
C24	C26	1.387083
C24	C25	1.389364
C25	H43	1.082962
C25	C27	1.387633
C26	H44	1.082858
C26	C28	1.387087
C27	C29	1.388048
C27	H45	1.082463
C28	H46	1.082390
C28	C29	1.388152
C29	H47	1.081850

Solvation input


CPCM Dielectric	-0.03210300Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93847093	Eh
Nuclear Repulsion	2946.75962877	Eh
Electronic Energy	-5096.69809970	Eh
One Electron Energy	-8806.37584630	Eh
Two Electron Energy	3709.67774660	Eh
Potential Energy	-4293.41139264	Eh
Kinetic Energy	2143.47292171	Eh
Virial Ratio	2.00301639
Dispersion correction	-0.025510139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.26491	-7.20143	-0.93652
y	-17.30932	16.86550	-0.44382
z	-10.62317	9.34795	-1.27522
μ [Debye]			4.17678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93847093	Eh
Final Single Point Energy	-2149.96398107
CPCM Dielectric	-0.032103	Eh
Nuclear Repulsion	2946.75962877	Eh
Dispersion correction	-0.025510139	Eh

Report data

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