Cyfluthrin_CONF200_octanol

Title:	Cyfluthrin_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455080
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_CONF200_octanol
Cl	-3.830537	5.388147	1.267965
Cl	-3.412959	7.000303	-1.087074
F	0.970236	-5.006375	-0.820829
O	0.530128	1.269913	-0.517822
O	-1.070279	0.966111	1.014565
O	1.585072	-4.185361	1.698948
N	3.822626	1.247591	-0.433143
C	-2.964177	1.814399	-1.338169
C	-2.693698	3.029475	-0.500729
C	-1.533022	2.185268	-1.002325
C	-3.350144	1.963834	-2.790080
C	-3.639733	0.642313	-0.669012
C	-2.831096	4.390262	-1.032927
C	-0.722085	1.417992	-0.044056
C	-3.294795	5.440101	-0.366548
C	1.420622	0.473636	0.242620
C	1.262822	-1.002014	-0.050543
C	2.760455	0.921834	-0.142791
C	1.495859	-1.923116	0.962434
C	0.944329	-1.436545	-1.330389
C	1.403487	-3.278309	0.699709
C	0.839314	-2.792959	-1.596957
C	1.067576	-3.695959	-0.581825
C	2.654543	-5.042230	1.620047
C	3.808811	-4.740831	0.910440
C	2.543554	-6.233874	2.324173
C	4.854096	-5.655546	0.903267
C	3.598000	-7.133237	2.310333
C	4.756155	-6.852722	1.596286
H	-2.920553	2.908502	0.552568
H	-0.968351	2.604090	-1.827246
H	-3.174572	1.026088	-3.320197
H	-4.411058	2.202833	-2.883360
H	-2.785548	2.737453	-3.308754
H	-3.289114	-0.302731	-1.088066
H	-3.489651	0.612815	0.407408
H	-4.715460	0.700168	-0.844912
H	-2.521700	4.564665	-2.056672
H	1.309654	0.659861	1.316230
H	1.748782	-1.594389	1.963626
H	0.772488	-0.730564	-2.131922
H	0.582438	-3.145532	-2.587268
H	3.911405	-3.806668	0.372362
H	1.636901	-6.453359	2.874120
H	5.754067	-5.420344	0.349704
H	3.507476	-8.063499	2.856219
H	5.575127	-7.559693	1.582738

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	1.720858
Cl2	C15	1.722600
F3	C23	1.335585
O4	C14	1.347004
O4	C16	1.416089
O5	C14	1.202545
O6	C21	1.361688
O6	C24	1.372668
N7	C18	1.148316
C8	C11	1.509751
C8	C12	1.509282
C8	C9	1.500291
C8	C10	1.516094
C9	C13	1.467602
C9	H30	1.084220
C9	C10	1.520346
C10	H31	1.083863
C10	C14	1.471262
C11	H34	1.089164
C11	H33	1.091494
C11	H32	1.091429
C12	H37	1.091548
C12	H36	1.087233
C12	H35	1.091626
C13	C15	1.327117
C13	H38	1.083603
C16	H39	1.095277
C16	C17	1.512742
C16	C18	1.464437
C17	C20	1.388618
C17	C19	1.388833
C19	H40	1.083705
C19	C21	1.383512
C20	C22	1.386343
C20	H41	1.081847
C21	C23	1.389099
C22	C23	1.377681
C22	H42	1.082132
C24	C26	1.388570
C24	C25	1.388063
C25	C27	1.389020
C25	H43	1.082919
C26	H44	1.082883
C26	C28	1.385966
C27	C29	1.386758
C27	H45	1.082451
C28	C29	1.389199
C28	H46	1.082392
C29	H47	1.081992

Solvation input


CPCM Dielectric	-0.03312200Eh
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	-2149.93863103	Eh
Nuclear Repulsion	2819.32825232	Eh
Electronic Energy	-4969.26688334	Eh
One Electron Energy	-8551.64766262	Eh
Two Electron Energy	3582.38077927	Eh
Potential Energy	-4293.40351014	Eh
Kinetic Energy	2143.46487911	Eh
Virial Ratio	2.00302023
Dispersion correction	-0.023233827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.30010	-7.25038	-0.95027
y	-29.30312	28.59605	-0.70707
z	-7.15994	5.86697	-1.29297
μ [Debye]			4.45702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93863103	Eh
Final Single Point Energy	-2149.96186485
CPCM Dielectric	-0.033122	Eh
Nuclear Repulsion	2819.32825232	Eh
Dispersion correction	-0.023233827	Eh

Report data

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