Cyfluthrin_CONF41_octanol

Title:	Cyfluthrin_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455149
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_CONF41_octanol
Cl	-4.248663	4.410206	-0.038054
Cl	-5.532096	3.160359	-2.300456
F	5.259962	-3.340175	0.966974
O	1.063988	0.943044	-0.903761
O	0.453961	2.300804	0.774559
O	2.672207	-3.587511	0.509402
N	3.380824	2.035087	-3.000371
C	-2.150064	0.524433	0.625902
C	-2.407445	1.847682	-0.034519
C	-1.189784	1.035937	-0.431644
C	-2.962032	-0.687708	0.237510
C	-1.768347	0.536605	2.085178
C	-3.474846	2.021157	-1.026804
C	0.156775	1.520350	-0.088968
C	-4.295569	3.060581	-1.105537
C	2.435741	1.206088	-0.707123
C	3.178202	-0.034788	-0.248228
C	2.953610	1.669025	-1.998981
C	2.518222	-1.243121	-0.079589
C	4.541751	0.060631	-0.001032
C	3.223849	-2.359081	0.350904
C	5.253666	-1.056459	0.404246
C	4.588747	-2.250825	0.578332
C	1.379737	-3.717373	0.950275
C	0.888995	-2.983555	2.022953
C	0.594042	-4.668597	0.317683
C	-0.411046	-3.208135	2.453345
C	-0.700796	-4.888563	0.765885
C	-1.210456	-4.157270	1.829490
H	-2.197022	2.709381	0.588793
H	-1.248424	0.519834	-1.383076
H	-3.155015	-0.751150	-0.832780
H	-2.434001	-1.598738	0.525721
H	-3.924531	-0.685424	0.752374
H	-1.088844	-0.285699	2.317203
H	-1.298139	1.464641	2.402400
H	-2.665302	0.402849	2.692815
H	-3.611764	1.237864	-1.762851
H	2.588078	2.014695	0.015713
H	1.459115	-1.333675	-0.281115
H	5.060590	1.003116	-0.125905
H	6.317265	-0.997208	0.594748
H	1.507651	-2.249995	2.525082
H	0.996227	-5.234818	-0.512913
H	-0.796872	-2.640459	3.290214
H	-1.313025	-5.633678	0.274681
H	-2.222212	-4.327204	2.173380

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	1.721397
Cl2	C15	1.722436
F3	C23	1.337257
O4	C16	1.410519
O4	C14	1.349150
O5	C14	1.201294
O6	C24	1.371755
O6	C21	1.355902
N7	C18	1.148606
C8	C12	1.508424
C8	C9	1.501129
C8	C10	1.517293
C8	C11	1.509777
C9	H30	1.084122
C9	C13	1.467674
C9	C10	1.516356
C10	H31	1.083985
C10	C14	1.471497
C11	H33	1.091722
C11	H34	1.091556
C11	H32	1.089398
C12	H36	1.087647
C12	H37	1.091623
C12	H35	1.091670
C13	H38	1.083540
C13	C15	1.326721
C16	C18	1.466764
C16	C17	1.517105
C16	H39	1.095237
C17	C20	1.389056
C17	C19	1.387113
C19	H40	1.081906
C19	C21	1.388741
C20	C22	1.385267
C20	H41	1.083081
C21	C23	1.387944
C22	H42	1.082148
C22	C23	1.378018
C24	C25	1.389228
C24	C26	1.386476
C25	C27	1.387725
C25	H43	1.083042
C26	H44	1.082704
C26	C28	1.387759
C27	C29	1.388924
C27	H45	1.082344
C28	C29	1.387731
C28	H46	1.082267
C29	H47	1.082030

Solvation input


CPCM Dielectric	-0.03209733Eh
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	-2149.93694248	Eh
Nuclear Repulsion	2940.02099196	Eh
Electronic Energy	-5089.95793444	Eh
One Electron Energy	-8792.24639001	Eh
Two Electron Energy	3702.28845557	Eh
Potential Energy	-4293.39262420	Eh
Kinetic Energy	2143.45568172	Eh
Virial Ratio	2.00302374
Dispersion correction	-0.025738023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01005	-2.07442	-1.06437
y	-22.37046	21.01224	-1.35822
z	14.79745	-13.46356	1.33389
μ [Debye]			5.54376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93694248	Eh
Final Single Point Energy	-2149.9626805
CPCM Dielectric	-0.03209733	Eh
Nuclear Repulsion	2940.02099196	Eh
Dispersion correction	-0.025738023	Eh

Report data

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