Cyfluthrin_beta_CONF69_gas

Title:	Cyfluthrin_beta_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455451
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_CONF69_gas
Cl	-3.049308	5.604171	-1.049211
Cl	-4.922065	5.647887	1.144288
F	2.533470	-3.127316	-2.722710
O	0.641717	1.012521	1.559372
O	0.627864	2.238808	-0.311677
O	0.847292	-3.610798	-0.621072
N	2.961460	-0.198983	3.583132
C	-2.402734	1.282772	-0.143064
C	-2.262073	2.767082	0.043525
C	-1.415259	1.830338	0.871166
C	-1.910685	0.687303	-1.440154
C	-3.600790	0.558446	0.422525
C	-3.297223	3.574185	0.701393
C	0.035742	1.753321	0.610766
C	-3.695399	4.778828	0.311073
C	2.008239	0.704807	1.324816
C	2.167724	-0.327727	0.235389
C	2.525238	0.204353	2.600647
C	1.478574	-1.532577	0.325699
C	2.977620	-0.075909	-0.858647
C	1.590250	-2.477692	-0.676902
C	3.115666	-1.026747	-1.859574
C	2.419994	-2.211994	-1.764252
C	1.474257	-4.824353	-0.521311
C	0.734109	-5.931616	-0.910623
C	2.759674	-4.971357	-0.022213
C	1.290512	-7.194497	-0.802507
C	3.304845	-6.243856	0.074269
C	2.579116	-7.358470	-0.313303
H	-1.720891	3.269450	-0.749883
H	-1.694411	1.685263	1.909133
H	-1.572487	-0.340188	-1.292154
H	-2.726437	0.666261	-2.164225
H	-1.092044	1.248619	-1.883993
H	-3.903415	0.925718	1.402411
H	-4.457300	0.654626	-0.246346
H	-3.380467	-0.504335	0.531045
H	-3.785039	3.168264	1.578974
H	2.571696	1.606825	1.063694
H	0.839524	-1.749609	1.173226
H	3.497633	0.868593	-0.945455
H	3.742603	-0.843272	-2.721502
H	-0.267487	-5.796092	-1.296589
H	3.334927	-4.113651	0.301927
H	0.712496	-8.056141	-1.109129
H	4.307562	-6.358113	0.463920
H	3.011754	-8.346234	-0.233754

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	1.717264
Cl2	C15	1.718785
F3	C23	1.330163
O4	C14	1.347532
O4	C16	1.420242
O5	C14	1.198836
O6	C24	1.369581
O6	C21	1.356109
N7	C18	1.148149
C8	C9	1.502590
C8	C10	1.517761
C8	C12	1.509926
C8	C11	1.509681
C9	H30	1.083858
C9	C13	1.468244
C9	C10	1.509825
C10	C14	1.476192
C10	H31	1.084596
C11	H32	1.091797
C11	H33	1.090950
C11	H34	1.087309
C12	H37	1.090790
C12	H35	1.089333
C12	H36	1.090985
C13	H38	1.082998
C13	C15	1.327426
C16	C18	1.464748
C16	H39	1.095128
C16	C17	1.509441
C17	C19	1.390952
C17	C20	1.384290
C19	H40	1.083416
C19	C21	1.382361
C20	C22	1.387445
C20	H41	1.081681
C21	C23	1.393342
C22	C23	1.377627
C22	H42	1.081496
C24	C25	1.387593
C24	C26	1.386725
C25	C27	1.384248
C25	H43	1.081911
C26	C28	1.387723
C26	H44	1.082424
C27	C29	1.388059
C27	H45	1.081920
C28	C29	1.385373
C28	H46	1.081815
C29	H47	1.081287

Total SCF energy

	Value	Units
Total Energy	-2149.91355405	Eh
Nuclear Repulsion	2881.34068429	Eh
Electronic Energy	-5031.25423834	Eh
One Electron Energy	-8675.74826995	Eh
Two Electron Energy	3644.49403161	Eh
Potential Energy	-4293.45012294	Eh
Kinetic Energy	2143.53656889	Eh
Virial Ratio	2.00297498
Dispersion correction	-0.024335137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.56256	-6.93585	-0.37329
y	-32.74380	32.23982	-0.50398
z	-1.10704	0.36360	-0.74344
μ [Debye]			2.47228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91355405	Eh
Final Single Point Energy	-2149.93788919
Nuclear Repulsion	2881.34068429	Eh
Dispersion correction	-0.024335137	Eh

Report data

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