Cyfluthrin_CONF10_water

Title:	Cyfluthrin_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455193
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_CONF10_water
Cl	-3.133356	-0.754159	-2.100019
Cl	-4.832098	-1.118891	0.202603
F	4.239763	-3.005753	-0.944518
O	1.239706	2.153227	1.198982
O	0.950844	2.221379	-1.013318
O	1.759940	-2.747471	-0.121934
N	3.678458	4.005648	-0.291032
C	-1.937829	3.181606	-0.289702
C	-1.972959	1.698971	-0.503005
C	-0.950972	2.301212	0.452477
C	-2.992149	3.844231	0.563798
C	-1.490938	4.050200	-1.439853
C	-3.031633	0.854733	0.062931
C	0.470538	2.227884	0.091762
C	-3.585344	-0.189868	-0.539263
C	2.632451	1.996970	1.022125
C	3.043501	0.655180	0.440489
C	3.192163	3.116072	0.252717
C	2.153296	-0.412296	0.440352
C	4.340669	0.481508	-0.018597
C	2.556870	-1.652143	-0.032056
C	4.750683	-0.758039	-0.487500
C	3.860940	-1.805589	-0.489561
C	0.540349	-2.773552	0.521775
C	0.456239	-2.648764	1.901343
C	-0.589198	-2.992442	-0.249525
C	-0.787227	-2.737179	2.509934
C	-1.824595	-3.098010	0.375289
C	-1.929398	-2.961781	1.751895
H	-1.562862	1.370430	-1.451217
H	-1.154950	2.172085	1.508845
H	-3.247431	3.274172	1.455985
H	-2.642571	4.824133	0.891625
H	-3.905895	3.994435	-0.013593
H	-2.368201	4.391128	-1.991933
H	-0.968040	4.935222	-1.073891
H	-0.842390	3.538048	-2.145568
H	-3.399458	1.098295	1.052520
H	3.045893	2.085001	2.030840
H	1.142995	-0.296100	0.808686
H	5.049311	1.299521	-0.014225
H	5.759744	-0.906622	-0.848371
H	1.346566	-2.484954	2.495493
H	-0.503458	-3.089208	-1.324191
H	-0.859592	-2.635316	3.584602
H	-2.707257	-3.283431	-0.221474
H	-2.894989	-3.035206	2.233819

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	1.720080
Cl2	C15	1.722743
F3	C23	1.338240
O4	C16	1.412598
O4	C14	1.350233
O5	C14	1.204964
O6	C21	1.357541
O6	C24	1.379291
N7	C18	1.150431
C8	C9	1.498312
C8	C12	1.508978
C8	C10	1.516512
C8	C11	1.509677
C9	C10	1.523187
C9	C13	1.467587
C9	H30	1.084078
C10	H31	1.083602
C10	C14	1.468395
C11	H34	1.091271
C11	H33	1.090818
C11	H32	1.089098
C12	H36	1.091153
C12	H37	1.086714
C12	H35	1.091153
C13	C15	1.326810
C13	H38	1.083469
C16	C18	1.468896
C16	H39	1.093705
C16	C17	1.519099
C17	C19	1.389953
C17	C20	1.386927
C19	H40	1.081610
C19	C21	1.386817
C20	H41	1.082284
C20	C22	1.387248
C21	C23	1.390487
C22	H42	1.081901
C22	C23	1.374412
C24	C26	1.385169
C24	C25	1.387752
C25	C27	1.387230
C25	H43	1.082834
C26	H44	1.082415
C26	C28	1.388432
C27	C29	1.389109
C27	H45	1.081908
C28	C29	1.387295
C28	H46	1.081480
C29	H47	1.081669

Solvation input


CPCM Dielectric	-0.04121221Eh
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	-2149.92343449	Eh
Nuclear Repulsion	3099.83291400	Eh
Electronic Energy	-5249.75634848	Eh
One Electron Energy	-9113.18277799	Eh
Two Electron Energy	3863.42642951	Eh
Potential Energy	-4293.36512383	Eh
Kinetic Energy	2143.44168935	Eh
Virial Ratio	2.00302399
Dispersion correction	-0.028234764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.74892	1.24286	-1.50606
y	21.38919	-21.03367	0.35553
z	10.12462	-7.43421	2.69041
μ [Debye]			7.88897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92343449	Eh
Final Single Point Energy	-2149.95166925
CPCM Dielectric	-0.04121221	Eh
Nuclear Repulsion	3099.832914	Eh
Dispersion correction	-0.028234764	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License