Cyfluthrin_beta_CONF306_gas

Title:	Cyfluthrin_beta_CONF306_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455408
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_CONF306_gas
Cl	-2.433140	4.024269	-1.213143
Cl	-4.436510	5.543196	0.207743
F	4.150129	-3.422078	1.909821
O	0.630018	1.434754	0.093088
O	-1.008029	0.022949	-0.487118
O	2.090462	-4.014743	0.340178
N	3.209777	2.538151	-1.661990
C	-2.358651	1.182824	2.103838
C	-2.947098	1.808420	0.885034
C	-1.445934	1.801189	1.054628
C	-2.445483	-0.314143	2.269536
C	-2.428777	1.937246	3.410129
C	-3.691005	3.085298	0.955015
C	-0.632570	0.974537	0.142929
C	-3.538752	4.084271	0.096176
C	1.535233	0.744976	-0.763128
C	2.254574	-0.366752	-0.040552
C	2.469993	1.759462	-1.255356
C	1.825558	-1.676392	-0.217748
C	3.312895	-0.092171	0.815129
C	2.466433	-2.718797	0.436480
C	3.948732	-1.125732	1.482362
C	3.529712	-2.424544	1.284185
C	1.581267	-4.488951	-0.839054
C	2.196282	-4.234130	-2.057681
C	0.450009	-5.285962	-0.769091
C	1.659342	-4.780164	-3.212801
C	-0.069516	-5.834863	-1.931688
C	0.527095	-5.580037	-3.156929
H	-3.311801	1.109860	0.135701
H	-0.984276	2.738088	1.343321
H	-3.368169	-0.569681	2.793168
H	-2.444222	-0.846783	1.322208
H	-1.612931	-0.688267	2.867452
H	-1.626047	1.620345	4.076918
H	-2.340761	3.015883	3.277866
H	-3.375049	1.740862	3.918113
H	-4.428189	3.209631	1.739776
H	1.003135	0.337059	-1.627783
H	0.983539	-1.886965	-0.865073
H	3.660533	0.923063	0.955400
H	4.782034	-0.931719	2.143962
H	3.088062	-3.622401	-2.107327
H	-0.010949	-5.476420	0.190975
H	2.137144	-4.583005	-4.163146
H	-0.950897	-6.459685	-1.876540
H	0.115668	-6.004222	-4.062579

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	1.714729
Cl2	C15	1.716648
F3	C23	1.330944
O4	C16	1.424189
O4	C14	1.344772
O5	C14	1.201436
O6	C24	1.369212
O6	C21	1.352813
N7	C18	1.148472
C8	C11	1.508611
C8	C10	1.521929
C8	C12	1.510121
C8	C9	1.491014
C9	C10	1.510731
C9	C13	1.479430
C9	H30	1.087426
C10	H31	1.083629
C10	C14	1.475164
C11	H33	1.086801
C11	H32	1.091256
C11	H34	1.091153
C12	H35	1.090600
C12	H36	1.090274
C12	H37	1.091808
C13	C15	1.326172
C13	H38	1.083858
C16	C17	1.508478
C16	H39	1.094145
C16	C18	1.464666
C17	C20	1.388390
C17	C19	1.389464
C19	H40	1.082759
C19	C21	1.387567
C20	H41	1.082233
C20	C22	1.384824
C21	C23	1.391313
C22	H42	1.081549
C22	C23	1.379045
C24	C26	1.385592
C24	C25	1.388607
C25	H43	1.082566
C25	C27	1.385915
C26	H44	1.081889
C26	C28	1.386662
C27	H45	1.081814
C27	C29	1.387408
C28	H46	1.081793
C28	C29	1.386397
C29	H47	1.081391

Total SCF energy

	Value	Units
Total Energy	-2149.91291098	Eh
Nuclear Repulsion	2919.13705048	Eh
Electronic Energy	-5069.04996146	Eh
One Electron Energy	-8751.59402095	Eh
Two Electron Energy	3682.54405949	Eh
Potential Energy	-4293.44283244	Eh
Kinetic Energy	2143.52992146	Eh
Virial Ratio	2.00297779
Dispersion correction	-0.024274895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.64772	1.53814	-1.10958
y	-24.85879	24.05344	-0.80535
z	9.16543	-8.34139	0.82404
μ [Debye]			4.06592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91291098	Eh
Final Single Point Energy	-2149.93718588
Nuclear Repulsion	2919.13705048	Eh
Dispersion correction	-0.024274895	Eh

Report data

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