Cyhalothrin_CONF12_water

Title:	Cyhalothrin_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456010
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_CONF12_water
Cl	2.576393	-0.519075	-2.582054
F	4.518520	-0.472226	0.777346
F	4.341800	1.030057	-0.754616
F	5.270409	-0.853131	-1.200786
O	-2.302925	-1.403277	1.298969
O	-2.092812	-1.803419	-0.887626
O	-1.660380	3.523215	0.143231
N	-5.241450	-2.701637	0.190868
C	0.413681	-3.439553	0.059878
C	0.850083	-2.105293	-0.477783
C	-0.235805	-2.177384	0.584861
C	-0.321781	-4.360310	-0.881939
C	1.290677	-4.182119	1.039534
C	2.139432	-1.519117	-0.112219
C	-1.605058	-1.788791	0.214029
C	2.942730	-0.841250	-0.924406
C	-3.602403	-0.869170	1.082315
C	4.269831	-0.284327	-0.517795
C	-3.575247	0.393182	0.246207
C	-4.501326	-1.898543	0.550633
C	-2.656988	1.368899	0.617891
C	-4.411093	0.591396	-0.841483
C	-2.542033	2.521394	-0.144576
C	-4.317267	1.773030	-1.564898
C	-3.376696	2.732337	-1.236120
C	-0.503644	3.280580	0.844648
C	-0.137659	4.233532	1.784084
C	0.307950	2.180015	0.594099
C	1.052088	4.084234	2.482247
C	1.484842	2.035599	1.314256
C	1.862901	2.981079	2.257504
H	0.493836	-1.883126	-1.477005
H	0.056660	-1.895080	1.589313
H	-0.849358	-3.838528	-1.676426
H	0.394920	-5.034396	-1.353667
H	-1.041593	-4.973671	-0.337619
H	1.738155	-3.535587	1.792913
H	0.701818	-4.934848	1.565381
H	2.095550	-4.698105	0.513674
H	2.469622	-1.653832	0.910684
H	-3.966180	-0.633357	2.086113
H	-2.030236	1.219708	1.487666
H	-5.129731	-0.160035	-1.140166
H	-4.969896	1.935108	-2.411957
H	-3.287942	3.641082	-1.816950
H	-0.778336	5.087676	1.962009
H	0.036522	1.438031	-0.147102
H	1.337505	4.831361	3.210829
H	2.110625	1.172891	1.134371
H	2.784676	2.859352	2.810019

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	1.727946
F2	C18	1.332120
F3	C18	1.337486
F4	C18	1.338346
O5	C15	1.346378
O5	C17	1.421567
O6	C15	1.204891
O7	C26	1.374371
O7	C23	1.365207
N8	C20	1.149858
C9	C10	1.503255
C9	C13	1.510050
C9	C12	1.508548
C9	C11	1.513443
C10	C14	1.462758
C10	H32	1.083843
C10	C11	1.521040
C11	C15	1.470841
C11	H33	1.083584
C12	H36	1.091158
C12	H34	1.087108
C12	H35	1.091137
C13	H39	1.091142
C13	H37	1.088954
C13	H38	1.090812
C14	C16	1.328322
C14	H40	1.083284
C16	C18	1.495558
C17	C19	1.514380
C17	H41	1.093413
C17	C20	1.466410
C19	C21	1.390458
C19	C22	1.386000
C21	H42	1.082398
C21	C23	1.386656
C22	C24	1.388665
C22	H43	1.081804
C23	C25	1.390190
C24	C25	1.383126
C24	H44	1.081528
C25	H45	1.082154
C26	C27	1.387300
C26	C28	1.390217
C27	H46	1.082445
C27	C29	1.387523
C28	H47	1.083325
C28	C30	1.387284
C29	H48	1.081893
C29	C31	1.387400
C30	H49	1.080846
C30	C31	1.388012
C31	H50	1.081554

Solvation input


CPCM Dielectric	-0.04222543Eh
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	-1928.17457298	Eh
Nuclear Repulsion	3296.28883407	Eh
Electronic Energy	-5224.46340705	Eh
One Electron Energy	-9199.11405763	Eh
Two Electron Energy	3974.65065058	Eh
Potential Energy	-3849.77555214	Eh
Kinetic Energy	1921.60097916	Eh
Virial Ratio	2.00342089
Dispersion correction	-0.028601793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.99834	24.77934	0.78100
y	-9.06415	9.02953	-0.03462
z	13.03244	-10.82885	2.20359
μ [Debye]			5.94311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17457298	Eh
Final Single Point Energy	-1928.20317477
CPCM Dielectric	-0.04222543	Eh
Nuclear Repulsion	3296.28883407	Eh
Dispersion correction	-0.028601793	Eh

Report data

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