Cyfluthrin_beta_CONF32_gas

Title:	Cyfluthrin_beta_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455412
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_CONF32_gas
Cl	-4.847490	1.901530	-1.350574
Cl	-5.427989	4.289692	0.156294
F	4.190184	-3.211375	1.860243
O	1.269549	1.910774	-0.040264
O	-0.096873	0.328333	-0.838232
O	2.919264	-3.511681	-0.465795
N	4.131068	3.250031	-1.002176
C	-1.706581	1.014803	1.760804
C	-2.364503	1.636734	0.565283
C	-0.886689	1.869739	0.812789
C	-1.553758	-0.486998	1.777898
C	-1.933733	1.595033	3.136861
C	-3.302236	2.760143	0.682146
C	0.092132	1.266963	-0.113677
C	-4.377779	2.948877	-0.073208
C	2.346019	1.354166	-0.792457
C	2.912629	0.135221	-0.108920
C	3.338333	2.425177	-0.902407
C	2.668751	-1.121008	-0.643292
C	3.614585	0.258918	1.084086
C	3.102315	-2.260638	0.018061
C	4.062156	-0.872077	1.744091
C	3.790596	-2.119065	1.215986
C	1.686153	-3.892151	-0.920723
C	1.665310	-4.866170	-1.908459
C	0.502410	-3.377711	-0.409153
C	0.449146	-5.328260	-2.384417
C	-0.706370	-3.843369	-0.903751
C	-0.741990	-4.817189	-1.889428
H	-2.570326	0.944478	-0.242980
H	-0.599550	2.840500	1.200738
H	-2.418008	-0.933323	2.271969
H	-1.483121	-0.917619	0.781859
H	-0.664991	-0.781422	2.339915
H	-2.881250	1.245279	3.549335
H	-1.138672	1.278306	3.813234
H	-1.948405	2.684116	3.148819
H	-3.117113	3.504422	1.446615
H	2.015412	1.096723	-1.803657
H	2.114416	-1.222378	-1.567555
H	3.822383	1.235702	1.501720
H	4.611753	-0.795427	2.672404
H	2.598322	-5.256779	-2.292656
H	0.511743	-2.619575	0.362746
H	0.435615	-6.088643	-3.153889
H	-1.627984	-3.437711	-0.507734
H	-1.689362	-5.174785	-2.268478

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	1.717332
Cl2	C15	1.718545
F3	C23	1.329616
O4	C14	1.343947
O4	C16	1.426322
O5	C14	1.200720
O6	C21	1.353785
O6	C24	1.368313
N7	C18	1.148376
C8	C11	1.509653
C8	C10	1.517192
C8	C12	1.510562
C8	C9	1.499643
C9	C10	1.516405
C9	C13	1.468008
C9	H30	1.083914
C10	C14	1.476404
C10	H31	1.084126
C11	H34	1.091996
C11	H33	1.087436
C11	H32	1.090981
C12	H35	1.090986
C12	H36	1.090834
C12	H37	1.089247
C13	C15	1.327770
C13	H38	1.082883
C16	C17	1.508011
C16	H39	1.094579
C16	C18	1.464186
C17	C20	1.389715
C17	C19	1.386774
C19	H40	1.082509
C19	C21	1.387127
C20	H41	1.082453
C20	C22	1.383863
C21	C23	1.388812
C22	H42	1.081525
C22	C23	1.381166
C24	C25	1.387361
C24	C26	1.388380
C25	H43	1.081986
C25	C27	1.385322
C26	H44	1.081982
C26	C28	1.386583
C27	H45	1.081875
C27	C29	1.387448
C28	C29	1.386057
C28	H46	1.082017
C29	H47	1.081234

Total SCF energy

	Value	Units
Total Energy	-2149.91325243	Eh
Nuclear Repulsion	2950.00025357	Eh
Electronic Energy	-5099.91350600	Eh
One Electron Energy	-8812.84858712	Eh
Two Electron Energy	3712.93508112	Eh
Potential Energy	-4293.44333485	Eh
Kinetic Energy	2143.53008242	Eh
Virial Ratio	2.00297788
Dispersion correction	-0.025531967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.62387	-7.50915	-0.88528
y	-16.42557	15.89990	-0.52567
z	10.72389	-9.83117	0.89272
μ [Debye]			3.46375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91325243	Eh
Final Single Point Energy	-2149.9387844
Nuclear Repulsion	2950.00025357	Eh
Dispersion correction	-0.025531967	Eh

Report data

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