Cyfluthrin_beta_CONF13_gas

Title:	Cyfluthrin_beta_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455346
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_CONF13_gas
Cl	-2.472296	-0.754162	0.552488
Cl	-4.499533	-0.780095	-1.496414
F	4.064494	-2.890993	-1.336796
O	0.847303	2.262508	0.283652
O	1.507287	2.959887	-1.735692
O	1.568164	-2.763177	-0.511740
N	2.270843	1.936927	3.242935
C	-1.823102	3.649099	-0.541410
C	-1.889908	2.155657	-0.436625
C	-0.817756	2.802572	-1.295144
C	-1.416128	4.428200	0.686763
C	-2.821142	4.391257	-1.398241
C	-2.936307	1.345006	-1.071831
C	0.622058	2.701272	-0.972197
C	-3.251789	0.106077	-0.712991
C	2.194633	1.999311	0.630524
C	2.685696	0.686699	0.066488
C	2.220972	1.967692	2.095803
C	1.847100	-0.423119	0.062752
C	3.978284	0.590591	-0.418558
C	2.311526	-1.640216	-0.411317
C	4.449562	-0.622714	-0.896540
C	3.621244	-1.721802	-0.882558
C	0.565268	-3.049159	0.372379
C	-0.540169	-3.708762	-0.143796
C	0.651846	-2.767684	1.729084
C	-1.565071	-4.091148	0.705453
C	-0.390212	-3.142795	2.564431
C	-1.500126	-3.804376	2.060819
H	-1.530652	1.759446	0.504925
H	-0.971709	2.776636	-2.367890
H	-2.306212	4.716361	1.248058
H	-0.776363	3.864761	1.361899
H	-0.892656	5.344442	0.408581
H	-3.060676	3.872700	-2.326138
H	-3.753088	4.547329	-0.852901
H	-2.427148	5.370446	-1.672398
H	-3.494418	1.768370	-1.897608
H	2.850833	2.809736	0.295318
H	0.827541	-0.344340	0.420671
H	4.624598	1.458257	-0.434109
H	5.455721	-0.719232	-1.280958
H	-0.587752	-3.920522	-1.203431
H	1.520349	-2.269627	2.140403
H	-2.426720	-4.603912	0.299918
H	-0.323449	-2.920492	3.621041
H	-2.306274	-4.096018	2.719903

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	1.717282
Cl2	C15	1.719278
F3	C23	1.330342
O4	C16	1.415942
O4	C14	1.349224
O5	C14	1.197262
O6	C21	1.350449
O6	C24	1.367206
N7	C18	1.148628
C8	C9	1.498603
C8	C11	1.510310
C8	C10	1.515072
C8	C12	1.510312
C9	C10	1.518244
C9	C13	1.468194
C9	H30	1.082850
C10	H31	1.084047
C10	C14	1.479061
C11	H34	1.091287
C11	H33	1.087461
C11	H32	1.091026
C12	H36	1.090998
C12	H37	1.090507
C12	H35	1.089620
C13	C15	1.327871
C13	H38	1.082882
C16	C18	1.465857
C16	H39	1.095331
C16	C17	1.510705
C17	C19	1.391026
C17	C20	1.383940
C19	H40	1.083426
C19	C21	1.386275
C20	H41	1.082039
C20	C22	1.386607
C21	C23	1.394305
C22	H42	1.081411
C22	C23	1.376336
C24	C25	1.386904
C24	C26	1.388298
C25	H43	1.081634
C25	C27	1.384871
C26	H44	1.082378
C26	C28	1.387227
C27	H45	1.081584
C27	C29	1.386893
C28	H46	1.081804
C28	C29	1.386803
C29	H47	1.081352

Total SCF energy

	Value	Units
Total Energy	-2149.90987829	Eh
Nuclear Repulsion	3101.11995923	Eh
Electronic Energy	-5251.02983752	Eh
One Electron Energy	-9115.51292275	Eh
Two Electron Energy	3864.48308523	Eh
Potential Energy	-4293.44376252	Eh
Kinetic Energy	2143.53388423	Eh
Virial Ratio	2.00297452
Dispersion correction	-0.027807569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.99791	2.18429	-0.81362
y	23.03066	-22.19483	0.83583
z	4.10372	-4.66444	-0.56072
μ [Debye]			3.28964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90987829	Eh
Final Single Point Energy	-2149.93768586
Nuclear Repulsion	3101.11995923	Eh
Dispersion correction	-0.027807569	Eh

Report data

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