Cyhalothrin_CONF49_water

Title:	Cyhalothrin_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456064
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_CONF49_water
Cl	1.837820	-0.032296	-1.869376
F	4.738355	-0.612866	-0.311669
F	3.752235	0.102242	1.458397
F	3.790543	1.310129	-0.323183
O	-2.343874	-2.228549	-0.148599
O	-2.427929	-2.104539	2.077332
O	-0.927993	2.534280	-0.987671
N	-4.440044	-1.821511	-2.670561
C	0.328031	-3.689819	0.162813
C	0.545602	-2.214091	-0.027343
C	-0.380312	-2.719102	1.075613
C	-0.405484	-4.439960	-0.922145
C	1.402956	-4.524269	0.818450
C	1.774119	-1.527533	0.371506
C	-1.804120	-2.344409	1.073073
C	2.387164	-0.575709	-0.325443
C	-3.556318	-1.488435	-0.234487
C	3.666942	0.062901	0.126929
C	-3.301310	-0.023680	0.034058
C	-4.034114	-1.687613	-1.602874
C	-2.237185	0.603494	-0.607032
C	-4.076747	0.668473	0.949842
C	-1.960983	1.926167	-0.317969
C	-3.792128	2.001302	1.220432
C	-2.732721	2.636383	0.594169
C	0.159192	2.966419	-0.272773
C	0.930208	3.959358	-0.864318
C	0.511313	2.438703	0.963587
C	2.056023	4.431383	-0.207622
C	1.636878	2.930569	1.612163
C	2.410776	3.927864	1.037258
H	0.043278	-1.800135	-0.893122
H	0.027610	-2.674763	2.079086
H	-0.994826	-5.252284	-0.493979
H	-1.066553	-3.814609	-1.515954
H	0.320524	-4.885236	-1.603982
H	1.881667	-4.025428	1.659875
H	0.974347	-5.455517	1.191409
H	2.176552	-4.781710	0.093637
H	2.213387	-1.809032	1.321891
H	-4.321154	-1.880463	0.443026
H	-1.617940	0.073663	-1.321817
H	-4.894643	0.171674	1.455469
H	-4.395560	2.545996	1.933777
H	-2.507784	3.673131	0.811101
H	0.648046	4.357192	-1.830974
H	-0.073290	1.653815	1.425910
H	2.652971	5.205317	-0.672182
H	1.906274	2.523139	2.577736
H	3.286207	4.303963	1.549162

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	1.726501
F2	C18	1.340506
F3	C18	1.334777
F4	C18	1.331712
O5	C17	1.423083
O5	C15	1.340612
O6	C15	1.206321
O7	C26	1.371056
O7	C23	1.373088
N8	C20	1.150071
C9	C13	1.510507
C9	C10	1.503752
C9	C11	1.509054
C9	C12	1.509268
C10	C14	1.462770
C10	C11	1.526062
C10	H32	1.083172
C11	C15	1.472288
C11	H33	1.084124
C12	H34	1.091110
C12	H35	1.086593
C12	H36	1.090990
C13	H38	1.090884
C13	H37	1.089037
C13	H39	1.090908
C14	H40	1.084172
C14	C16	1.329485
C16	C18	1.500098
C17	C19	1.510845
C17	C20	1.463026
C17	H41	1.094387
C19	C21	1.391656
C19	C22	1.385294
C21	C23	1.381777
C21	H42	1.084022
C22	C24	1.389482
C22	H43	1.082322
C23	C25	1.389958
C24	H44	1.081519
C24	C25	1.384874
C25	H45	1.082822
C26	C28	1.389626
C26	C27	1.389359
C27	C29	1.386188
C27	H46	1.082733
C28	C30	1.389057
C28	H47	1.082383
C29	H48	1.082191
C29	C31	1.388923
C30	C31	1.387095
C30	H49	1.082083
C31	H50	1.081608

Solvation input


CPCM Dielectric	-0.04131948Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.17005574	Eh
Nuclear Repulsion	3394.22677289	Eh
Electronic Energy	-5322.39682863	Eh
One Electron Energy	-9395.54821786	Eh
Two Electron Energy	4073.15138923	Eh
Potential Energy	-3849.77488523	Eh
Kinetic Energy	1921.60482949	Eh
Virial Ratio	2.00341653
Dispersion correction	-0.031355451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.93902	18.25117	0.31215
y	-11.49360	10.62783	-0.86577
z	9.71552	-7.86191	1.85361
μ [Debye]			5.26026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17005574	Eh
Final Single Point Energy	-1928.20141119
CPCM Dielectric	-0.04131948	Eh
Nuclear Repulsion	3394.22677289	Eh
Dispersion correction	-0.031355451	Eh

Report data

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