Cyfluthrin_CONF111_water

Title:	Cyfluthrin_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455199
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_CONF111_water
Cl	-5.558180	2.200337	-0.793659
Cl	-5.504485	5.069266	-0.500377
F	4.355063	-2.667495	-1.916928
O	0.626036	1.640882	0.788766
O	-0.904874	0.190073	0.050879
O	2.689481	-3.835699	-0.241392
N	2.898187	1.702301	3.182888
C	-1.281593	2.486463	-2.095402
C	-2.433448	2.463113	-1.133110
C	-1.014784	2.497216	-0.601366
C	-0.940914	3.757772	-2.833267
C	-1.023744	1.245451	-2.912940
C	-3.279798	3.641859	-0.913581
C	-0.474772	1.315457	0.088722
C	-4.597548	3.628263	-0.761881
C	1.290494	0.576271	1.456861
C	2.096326	-0.289953	0.518094
C	2.182967	1.227056	2.417795
C	1.977959	-1.669931	0.599410
C	2.960575	0.293371	-0.399376
C	2.753405	-2.478933	-0.218361
C	3.718970	-0.509929	-1.235391
C	3.615866	-1.880237	-1.128502
C	2.406205	-4.544731	0.903499
C	2.973743	-4.228404	2.130543
C	1.570492	-5.642054	0.763940
C	2.682516	-5.022772	3.230418
C	1.299884	-6.434696	1.870224
C	1.848127	-6.125969	3.107401
H	-2.929300	1.502812	-1.048327
H	-0.666804	3.445572	-0.208439
H	0.087589	3.715173	-3.193629
H	-1.591564	3.878962	-3.700573
H	-1.032937	4.649897	-2.215962
H	0.041520	1.133830	-3.121031
H	-1.374474	0.332476	-2.438055
H	-1.538585	1.331660	-3.870703
H	-2.795597	4.610007	-0.869069
H	0.585497	-0.034814	2.029085
H	1.286634	-2.111247	1.306882
H	3.055501	1.369372	-0.467431
H	4.397499	-0.076297	-1.958150
H	3.634810	-3.377584	2.236582
H	1.142378	-5.876503	-0.202440
H	3.118896	-4.776136	4.189223
H	0.653046	-7.295260	1.760743
H	1.630822	-6.742907	3.968901

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	1.721278
Cl2	C15	1.722617
F3	C23	1.337087
O4	C14	1.344523
O4	C16	1.421707
O5	C14	1.205367
O6	C21	1.358466
O6	C24	1.376135
N7	C18	1.150115
C8	C9	1.501107
C8	C11	1.508885
C8	C10	1.517711
C8	C12	1.508299
C9	C13	1.467632
C9	C10	1.515428
C9	H30	1.084083
C10	H31	1.083910
C10	C14	1.471186
C11	H34	1.088770
C11	H32	1.090639
C11	H33	1.090987
C12	H36	1.087222
C12	H35	1.091123
C12	H37	1.090781
C13	H38	1.083394
C13	C15	1.326523
C16	C17	1.510296
C16	C18	1.464043
C16	H39	1.094480
C17	C19	1.387430
C17	C20	1.388864
C19	C21	1.387282
C19	H40	1.083147
C20	H41	1.082322
C20	C22	1.385415
C21	C23	1.389472
C22	C23	1.378332
C22	H42	1.082044
C24	C25	1.388452
C24	C26	1.386366
C25	C27	1.387645
C25	H43	1.082658
C26	H44	1.082653
C26	C28	1.387579
C27	H45	1.081926
C27	C29	1.388662
C28	C29	1.387980
C28	H46	1.082107
C29	H47	1.081673

Solvation input


CPCM Dielectric	-0.03872040Eh
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	-2149.92517195	Eh
Nuclear Repulsion	2854.37361781	Eh
Electronic Energy	-5004.29878976	Eh
One Electron Energy	-8621.83913087	Eh
Two Electron Energy	3617.54034111	Eh
Potential Energy	-4293.37492277	Eh
Kinetic Energy	2143.44975082	Eh
Virial Ratio	2.00302103
Dispersion correction	-0.023466229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.16604	-18.21540	-0.04936
y	-11.54250	11.93274	0.39024
z	-3.72761	2.91840	-0.80921
μ [Debye]			2.28697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92517195	Eh
Final Single Point Energy	-2149.94863818
CPCM Dielectric	-0.0387204	Eh
Nuclear Repulsion	2854.37361781	Eh
Dispersion correction	-0.023466229	Eh

Report data

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