Cyfluthrin_beta_CONF45_gas

Title:	Cyfluthrin_beta_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455432
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_CONF45_gas
Cl	-4.211706	4.320022	-0.544704
Cl	-5.679840	3.323688	1.729822
F	4.991065	-2.887874	-1.806835
O	1.000222	0.875990	1.277626
O	0.650591	2.208722	-0.490236
O	2.728799	-3.523372	-0.529413
N	3.356073	1.004065	3.607332
C	-2.014273	0.542770	-0.649083
C	-2.301519	1.880269	-0.032719
C	-1.177471	1.030128	0.518993
C	-1.444354	0.521796	-2.046243
C	-2.920206	-0.630153	-0.360955
C	-3.481019	2.115874	0.812397
C	0.221686	1.461485	0.342338
C	-4.336751	3.121231	0.677425
C	2.396020	1.080131	1.177502
C	3.062172	0.020164	0.328238
C	2.915135	1.031539	2.547150
C	2.533230	-1.261099	0.265654
C	4.241947	0.316782	-0.337932
C	3.179221	-2.246152	-0.465566
C	4.903776	-0.667667	-1.053563
C	4.368373	-1.937563	-1.115158
C	1.410440	-3.749080	-0.813313
C	0.737088	-3.038316	-1.798612
C	0.773229	-4.761165	-0.111614
C	-0.583252	-3.355400	-2.078842
C	-0.546600	-5.067871	-0.404097
C	-1.232143	-4.366250	-1.384573
H	-1.975750	2.727265	-0.626132
H	-1.368440	0.524280	1.458865
H	-2.259633	0.463517	-2.768979
H	-0.855377	1.404138	-2.282078
H	-0.810175	-0.355010	-2.189010
H	-2.388551	-1.567434	-0.532499
H	-3.285347	-0.648143	0.665101
H	-3.790497	-0.609914	-1.018874
H	-3.676010	1.423148	1.621687
H	2.616342	2.070973	0.766293
H	1.619215	-1.510373	0.790056
H	4.656967	1.315699	-0.298478
H	5.825527	-0.452111	-1.576513
H	1.239167	-2.256369	-2.354555
H	1.315040	-5.305532	0.650454
H	-1.104551	-2.812137	-2.856355
H	-1.040696	-5.860083	0.142352
H	-2.260832	-4.609971	-1.612555

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	1.716489
Cl2	C15	1.718260
F3	C23	1.330133
O4	C14	1.350439
O4	C16	1.414196
O5	C14	1.198124
O6	C21	1.355820
O6	C24	1.367338
N7	C18	1.148550
C8	C11	1.509074
C8	C10	1.517286
C8	C9	1.500439
C8	C12	1.509795
C9	C10	1.513476
C9	H30	1.084282
C9	C13	1.470017
C10	H31	1.084302
C10	C14	1.474760
C11	H33	1.086756
C11	H32	1.091065
C11	H34	1.091492
C12	H35	1.091137
C12	H37	1.091180
C12	H36	1.089239
C13	H38	1.082978
C13	C15	1.327116
C16	H39	1.095172
C16	C18	1.465530
C16	C17	1.512791
C17	C20	1.386951
C17	C19	1.387563
C19	H40	1.082847
C19	C21	1.386476
C20	C22	1.385383
C20	H41	1.082420
C21	C23	1.389705
C22	H42	1.081465
C22	C23	1.379524
C24	C25	1.389029
C24	C26	1.386627
C25	H43	1.082865
C25	C27	1.386495
C26	C28	1.386205
C26	H44	1.081962
C27	C29	1.387403
C27	H45	1.082319
C28	C29	1.386930
C28	H46	1.081821
C29	H47	1.081470

Total SCF energy

	Value	Units
Total Energy	-2149.91247253	Eh
Nuclear Repulsion	2956.87727167	Eh
Electronic Energy	-5106.78974420	Eh
One Electron Energy	-8826.34052711	Eh
Two Electron Energy	3719.55078291	Eh
Potential Energy	-4293.44380570	Eh
Kinetic Energy	2143.53133316	Eh
Virial Ratio	2.00297693
Dispersion correction	-0.026255228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.20482	-3.04068	-0.83586
y	-22.38265	21.68468	-0.69797
z	-10.50725	9.43605	-1.07119
μ [Debye]			3.88262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91247253	Eh
Final Single Point Energy	-2149.93872776
Nuclear Repulsion	2956.87727167	Eh
Dispersion correction	-0.026255228	Eh

Report data

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