Cyhalothrin_CONF22_octanol

Title:	Cyhalothrin_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455913
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF22_octanol
Cl	1.716047	0.294706	-1.174035
F	3.345753	0.904722	1.336912
F	4.550196	0.151888	-0.274986
F	4.208171	-1.062873	1.470349
O	-2.269869	-2.285416	-0.208824
O	-2.276386	-2.483939	2.012691
O	-1.018430	2.566648	-1.091087
N	-4.561017	-1.694661	-2.504941
C	0.303418	-3.936677	-0.254307
C	0.620657	-2.472956	-0.174740
C	-0.323855	-3.112272	0.844453
C	-0.489446	-4.416563	-1.446320
C	1.325574	-4.948743	0.208199
C	1.877183	-1.935328	0.340090
C	-1.708229	-2.621003	0.959891
C	2.408512	-0.766519	-0.001029
C	-3.459504	-1.507082	-0.144263
C	3.635488	-0.197827	0.633668
C	-3.140759	-0.069527	0.191851
C	-4.062739	-1.619064	-1.473214
C	-2.202467	0.613387	-0.574710
C	-3.743441	0.547024	1.277064
C	-1.886084	1.924036	-0.259058
C	-3.418484	1.863039	1.580023
C	-2.497052	2.560315	0.816944
C	-0.009721	3.349817	-0.603484
C	0.612094	3.117907	0.617202
C	0.428071	4.370646	-1.437202
C	1.673898	3.926843	0.998399
C	1.498412	5.161400	-1.047697
C	2.124019	4.947659	0.172911
H	0.130749	-1.868305	-0.927994
H	0.103666	-3.282186	1.826065
H	0.199326	-4.763328	-2.218678
H	-1.127382	-5.258677	-1.172888
H	-1.114711	-3.648520	-1.894136
H	1.836182	-4.657804	1.125640
H	0.842351	-5.908381	0.398607
H	2.082325	-5.104819	-0.562597
H	2.394171	-2.515879	1.094195
H	-4.173334	-1.921476	0.574222
H	-1.722110	0.141295	-1.424037
H	-4.461874	0.009077	1.882048
H	-3.890182	2.353251	2.421267
H	-2.261773	3.589576	1.057172
H	0.291030	2.312912	1.265561
H	-0.061889	4.535671	-2.388853
H	2.157481	3.747341	1.949978
H	1.839351	5.952305	-1.703430
H	2.956909	5.568004	0.476514

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	C16	1.726745
F2	C18	1.339445
F3	C18	1.335905
F4	C18	1.332781
O5	C17	1.423096
O5	C15	1.339385
O6	C15	1.204150
O7	C26	1.366969
O7	C23	1.363102
N8	C20	1.148241
C9	C13	1.510957
C9	C10	1.499817
C9	C12	1.509907
C9	C11	1.510096
C10	H32	1.083053
C10	C14	1.460463
C10	C11	1.529569
C11	C15	1.473487
C11	H33	1.084070
C12	H35	1.091276
C12	H36	1.086916
C12	H34	1.091416
C13	H39	1.091402
C13	H37	1.089525
C13	H38	1.091176
C14	H40	1.083047
C14	C16	1.328453
C16	C18	1.493895
C17	C19	1.510343
C17	H41	1.094302
C17	C20	1.463743
C19	C21	1.390820
C19	C22	1.386019
C21	C23	1.384751
C21	H42	1.083960
C22	C24	1.388984
C22	H43	1.082376
C23	C25	1.391371
C24	C25	1.384746
C24	H44	1.081896
C25	H45	1.082794
C26	C28	1.388827
C26	C27	1.389428
C27	C29	1.388206
C27	H46	1.082344
C28	C30	1.386591
C28	H47	1.083021
C29	H48	1.082394
C29	C31	1.387842
C30	H49	1.082477
C30	C31	1.388147
C31	H50	1.081993

Solvation input


CPCM Dielectric	-0.03388030Eh
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	-1928.18528429	Eh
Nuclear Repulsion	3343.53074185	Eh
Electronic Energy	-5271.71602613	Eh
One Electron Energy	-9294.11412749	Eh
Two Electron Energy	4022.39810136	Eh
Potential Energy	-3849.82077319	Eh
Kinetic Energy	1921.63548890	Eh
Virial Ratio	2.00340845
Dispersion correction	-0.029286305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.62028	18.21093	0.59066
y	-10.42588	9.56331	-0.86257
z	0.91626	0.37221	1.28847
μ [Debye]			4.21745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18528429	Eh
Final Single Point Energy	-1928.21457059
CPCM Dielectric	-0.0338803	Eh
Nuclear Repulsion	3343.53074185	Eh
Dispersion correction	-0.029286305	Eh

Report data

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