Cyfluthrin_CONF164_octanol

Title:	Cyfluthrin_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455059
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_CONF164_octanol
Cl	-4.990484	2.599159	1.209227
Cl	-5.453447	4.737295	-0.671224
F	3.613167	-3.593081	-0.953239
O	1.285126	2.169002	-0.391118
O	-0.066524	1.129182	1.053194
O	2.829371	-2.978640	1.600394
N	4.360511	3.338935	-0.293330
C	-1.840765	1.101272	-1.573462
C	-2.422415	2.010880	-0.526709
C	-0.968198	2.154981	-0.915284
C	-2.156340	1.320822	-3.032489
C	-1.672749	-0.356539	-1.219723
C	-3.345030	3.100203	-0.870672
C	0.081339	1.756266	0.036993
C	-4.443206	3.423425	-0.199324
C	2.416631	1.716288	0.348336
C	2.758321	0.289675	-0.000583
C	3.500083	2.629004	-0.021525
C	2.618257	-0.706579	0.956350
C	3.156581	-0.035119	-1.291843
C	2.902521	-2.023235	0.635678
C	3.440300	-1.349813	-1.621727
C	3.320998	-2.325081	-0.654643
C	2.023598	-4.072774	1.410501
C	2.381345	-5.225778	2.095642
C	0.886979	-4.041961	0.614118
C	1.596259	-6.361381	1.972899
C	0.116115	-5.190955	0.495450
C	0.464455	-6.353224	1.168182
H	-2.592348	1.537793	0.433911
H	-0.709147	2.994783	-1.550527
H	-1.397592	0.842967	-3.655119
H	-3.120663	0.876022	-3.285893
H	-2.188414	2.373072	-3.312712
H	-0.808558	-0.783330	-1.734554
H	-1.551779	-0.532085	-0.152654
H	-2.555059	-0.913185	-1.541730
H	-3.112363	3.704552	-1.739520
H	2.255945	1.821421	1.426052
H	2.298014	-0.467666	1.962972
H	3.259559	0.730793	-2.050449
H	3.765263	-1.617162	-2.618898
H	3.269234	-5.232048	2.715289
H	0.590185	-3.140397	0.091769
H	1.879063	-7.260589	2.504828
H	-0.767915	-5.169301	-0.128939
H	-0.141109	-7.244134	1.068648

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	1.721320
Cl2	C15	1.723233
F3	C23	1.335045
O4	C16	1.425498
O4	C14	1.342659
O5	C14	1.203230
O6	C24	1.372027
O6	C21	1.359716
N7	C18	1.148136
C8	C11	1.508824
C8	C12	1.509494
C8	C10	1.518181
C8	C9	1.503794
C9	H30	1.084195
C9	C13	1.468385
C9	C10	1.512119
C10	H31	1.084393
C10	C14	1.472186
C11	H34	1.089396
C11	H33	1.091778
C11	H32	1.091656
C12	H36	1.088157
C12	H35	1.092716
C12	H37	1.091794
C13	H38	1.083637
C13	C15	1.327091
C16	C18	1.464143
C16	C17	1.507886
C16	H39	1.094689
C17	C19	1.388474
C17	C20	1.389768
C19	H40	1.083016
C19	C21	1.384637
C20	H41	1.082917
C20	C22	1.384825
C21	C23	1.389663
C22	H42	1.082325
C22	C23	1.378634
C24	C25	1.388099
C24	C26	1.388192
C25	H43	1.082750
C25	C27	1.386009
C26	H44	1.083399
C26	C28	1.388705
C27	C29	1.388746
C27	H45	1.082359
C28	C29	1.387364
C28	H46	1.082515
C29	H47	1.081820

Solvation input


CPCM Dielectric	-0.03203589Eh
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	-2149.93911392	Eh
Nuclear Repulsion	2902.25324875	Eh
Electronic Energy	-5052.19236267	Eh
One Electron Energy	-8717.41141313	Eh
Two Electron Energy	3665.21905045	Eh
Potential Energy	-4293.40759571	Eh
Kinetic Energy	2143.46848179	Eh
Virial Ratio	2.00301877
Dispersion correction	-0.024542766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.21111	-10.04436	-0.83326
y	-22.99770	22.02972	-0.96798
z	-10.50732	9.11139	-1.39593
μ [Debye]			4.80927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93911392	Eh
Final Single Point Energy	-2149.96365669
CPCM Dielectric	-0.03203589	Eh
Nuclear Repulsion	2902.25324875	Eh
Dispersion correction	-0.024542766	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License