Cyfluthrin_CONF6_water

Title:	Cyfluthrin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455304
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_CONF6_water
Cl	-2.497960	-0.735188	-2.388885
Cl	-4.729714	-1.047473	-0.591460
F	3.633964	-2.869858	-1.507252
O	1.197483	2.096308	1.329649
O	1.100331	2.332246	-0.888793
O	1.893109	-2.901353	0.468411
N	3.808992	4.032398	0.375334
C	-1.826005	3.289968	-0.296718
C	-1.864120	1.848739	-0.699559
C	-0.919953	2.299044	0.408568
C	-2.927697	3.869676	0.557658
C	-1.277236	4.278200	-1.296172
C	-2.994432	0.977077	-0.361437
C	0.529270	2.247849	0.168869
C	-3.348874	-0.113676	-1.028967
C	2.601037	1.886612	1.256058
C	2.953716	0.621640	0.505811
C	3.270261	3.080323	0.730107
C	2.280772	-0.538124	0.879232
C	3.885003	0.590279	-0.518176
C	2.494747	-1.716964	0.187051
C	4.134642	-0.599138	-1.188857
C	3.427878	-1.726703	-0.845603
C	0.660766	-2.946749	1.079652
C	0.485370	-3.936715	2.035192
C	-0.383261	-2.100183	0.727516
C	-0.750566	-4.081258	2.649155
C	-1.607225	-2.246791	1.364998
C	-1.798693	-3.232378	2.323598
H	-1.371284	1.631492	-1.640467
H	-1.216519	2.048423	1.420143
H	-2.579857	4.785721	1.036800
H	-3.794720	4.123444	-0.054214
H	-3.257611	3.198508	1.349492
H	-0.767151	5.101410	-0.793720
H	-0.588378	3.833652	-2.009851
H	-2.105247	4.702822	-1.865748
H	-3.603652	1.240074	0.494871
H	2.912675	1.793802	2.299499
H	1.576215	-0.515864	1.701053
H	4.421259	1.480370	-0.818668
H	4.857220	-0.639787	-1.993120
H	1.308264	-4.592067	2.290778
H	-0.254887	-1.332824	-0.026465
H	-0.887796	-4.857081	3.390793
H	-2.418465	-1.580026	1.108832
H	-2.759284	-3.337617	2.809678

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	1.720380
Cl2	C15	1.723400
F3	C23	1.336807
O4	C16	1.421039
O4	C14	1.347918
O5	C14	1.204941
O6	C21	1.357906
O6	C24	1.376352
N7	C18	1.150018
C8	C12	1.508860
C8	C9	1.496955
C8	C10	1.516670
C8	C11	1.509882
C9	H30	1.084155
C9	C10	1.523867
C9	C13	1.466876
C10	H31	1.083534
C10	C14	1.469804
C11	H33	1.091107
C11	H32	1.090737
C11	H34	1.089179
C12	H36	1.086962
C12	H35	1.091018
C12	H37	1.091019
C13	C15	1.327015
C13	H38	1.083319
C16	C17	1.512418
C16	C18	1.466094
C16	H39	1.092932
C17	C19	1.391887
C17	C20	1.384496
C19	H40	1.082721
C19	C21	1.383678
C20	H41	1.081725
C20	C22	1.388109
C21	C23	1.391834
C22	H42	1.081947
C22	C23	1.374315
C24	C26	1.389484
C24	C25	1.387030
C25	H43	1.082573
C25	C27	1.387581
C26	H44	1.083424
C26	C28	1.387791
C27	H45	1.082017
C27	C29	1.387499
C28	H46	1.080882
C28	C29	1.388148
C29	H47	1.081704

Solvation input


CPCM Dielectric	-0.03995123Eh
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	-2149.92325137	Eh
Nuclear Repulsion	3090.63051844	Eh
Electronic Energy	-5240.55376981	Eh
One Electron Energy	-9094.41440774	Eh
Two Electron Energy	3853.86063793	Eh
Potential Energy	-4293.37940672	Eh
Kinetic Energy	2143.45615535	Eh
Virial Ratio	2.00301713
Dispersion correction	-0.028020568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.67504	1.98070	-1.69434
y	21.08048	-20.83592	0.24456
z	13.63463	-11.37171	2.26292
μ [Debye]			7.21237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92325137	Eh
Final Single Point Energy	-2149.95127194
CPCM Dielectric	-0.03995123	Eh
Nuclear Repulsion	3090.63051844	Eh
Dispersion correction	-0.028020568	Eh

Report data

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