Cyfluthrin_beta_CONF64_water

Title:	Cyfluthrin_beta_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455666
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_beta_CONF64_water
Cl	-2.349260	-0.885526	-2.338943
Cl	-4.295282	0.768089	-3.670243
F	3.874239	-3.344255	-0.664613
O	0.977265	1.961551	-0.000696
O	0.856831	4.159196	0.354941
O	1.917643	-2.902127	1.058529
N	2.739270	2.592997	2.839451
C	-2.054794	2.243840	0.769145
C	-1.775724	1.672023	-0.594727
C	-1.131308	2.978400	-0.184868
C	-1.496166	1.508636	1.962776
C	-3.378549	2.909563	1.052902
C	-2.785103	1.691934	-1.660721
C	0.312713	3.117423	0.080128
C	-3.093502	0.665193	-2.441956
C	2.357628	1.937359	0.333492
C	2.825233	0.525554	0.098551
C	2.548310	2.319887	1.738045
C	2.168357	-0.512488	0.751466
C	3.848637	0.261656	-0.794938
C	2.508136	-1.824145	0.480315
C	4.219792	-1.053600	-1.044505
C	3.543206	-2.073768	-0.417764
C	0.622463	-2.798014	1.521531
C	0.365450	-3.269423	2.798095
C	-0.396653	-2.292868	0.724338
C	-0.934870	-3.236435	3.283970
C	-1.688042	-2.251817	1.228846
C	-1.962730	-2.721818	2.506943
H	-1.128282	0.803166	-0.587103
H	-1.553750	3.883632	-0.607202
H	-2.242491	0.808606	2.341831
H	-0.599665	0.932808	1.739936
H	-1.260132	2.206222	2.768285
H	-3.745254	3.504479	0.217831
H	-4.136119	2.161214	1.292158
H	-3.287049	3.574559	1.912993
H	-3.327728	2.614236	-1.830806
H	2.927761	2.637262	-0.284161
H	1.381853	-0.296204	1.464333
H	4.354753	1.069834	-1.305141
H	5.015843	-1.283955	-1.739908
H	1.172032	-3.662460	3.403403
H	-0.189843	-1.935483	-0.276655
H	-1.138890	-3.608976	4.278955
H	-2.486062	-1.857536	0.613741
H	-2.973263	-2.690908	2.891451

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	1.723147
Cl2	C15	1.721497
F3	C23	1.335910
O4	C14	1.335740
O4	C16	1.420447
O5	C14	1.207012
O6	C21	1.358329
O6	C24	1.379385
N7	C18	1.150717
C8	C11	1.509088
C8	C12	1.508653
C8	C9	1.504992
C8	C10	1.517414
C9	C10	1.513234
C9	C13	1.468191
C9	H30	1.083583
C10	H31	1.084559
C10	C14	1.474702
C11	H33	1.088554
C11	H34	1.091413
C11	H32	1.091204
C12	H35	1.088917
C12	H37	1.091031
C12	H36	1.091413
C13	H38	1.083518
C13	C15	1.326512
C16	C17	1.505671
C16	C18	1.468147
C16	H39	1.093806
C17	C19	1.391156
C17	C20	1.383951
C19	H40	1.083304
C19	C21	1.381816
C20	H41	1.081486
C20	C22	1.389222
C21	C23	1.392920
C22	H42	1.081825
C22	C23	1.375251
C24	C26	1.388988
C24	C25	1.384882
C25	H43	1.082336
C25	C27	1.388523
C26	H44	1.082812
C26	C28	1.387047
C27	C29	1.387479
C27	H45	1.081853
C28	C29	1.389204
C28	H46	1.081965
C29	H47	1.081656

Solvation input


CPCM Dielectric	-0.04193111Eh
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	-2149.92398021	Eh
Nuclear Repulsion	3078.75742202	Eh
Electronic Energy	-5228.68140224	Eh
One Electron Energy	-9069.77220533	Eh
Two Electron Energy	3841.09080309	Eh
Potential Energy	-4293.38554305	Eh
Kinetic Energy	2143.46156284	Eh
Virial Ratio	2.00301494
Dispersion correction	-0.028894279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.34404	5.16126	-1.18277
y	10.81422	-10.80708	0.00714
z	24.01810	-24.93331	-0.91522
μ [Debye]			3.80135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92398021	Eh
Final Single Point Energy	-2149.95287449
CPCM Dielectric	-0.04193111	Eh
Nuclear Repulsion	3078.75742202	Eh
Dispersion correction	-0.028894279	Eh

Report data

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