Cyfluthrin_beta_CONF97_gas

Title:	Cyfluthrin_beta_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455463
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_CONF97_gas
Cl	-1.163359	-0.024933	-2.432265
Cl	-3.950257	-0.761479	-2.578545
F	3.597753	-3.082106	-1.011797
O	0.772401	2.143010	0.821475
O	1.140652	3.001845	-1.208367
O	1.759689	-2.950660	0.909986
N	2.614566	2.103554	3.562644
C	-2.136018	3.001823	0.501324
C	-1.966692	1.568023	0.120314
C	-1.097205	2.615669	-0.538371
C	-1.752951	3.449901	1.890862
C	-3.323709	3.755522	-0.052859
C	-2.986390	0.838748	-0.664078
C	0.370782	2.625054	-0.370841
C	-2.731645	0.122523	-1.750487
C	2.168248	1.939829	0.992839
C	2.579480	0.593915	0.453749
C	2.407243	2.034397	2.434973
C	1.965612	-0.549477	0.952415
C	3.531510	0.493241	-0.546129
C	2.300438	-1.796348	0.454829
C	3.889148	-0.754931	-1.036738
C	3.272262	-1.881955	-0.539652
C	0.426925	-2.961845	1.233133
C	0.062353	-3.468840	2.469380
C	-0.532899	-2.519465	0.332291
C	-1.282380	-3.537397	2.804762
C	-1.872221	-2.588294	0.681946
C	-2.251669	-3.094118	1.917912
H	-1.463735	0.947667	0.858320
H	-1.362927	2.884243	-1.554046
H	-2.632767	3.417639	2.535672
H	-0.989604	2.830161	2.352225
H	-1.391995	4.479546	1.882055
H	-3.115816	4.825807	-0.083631
H	-3.586847	3.441303	-1.063241
H	-4.201235	3.609199	0.579898
H	-4.009496	0.850441	-0.305634
H	2.740481	2.731867	0.500418
H	1.222542	-0.475397	1.737821
H	3.992991	1.382469	-0.953880
H	4.630223	-0.855010	-1.817986
H	0.826031	-3.810437	3.155532
H	-0.241735	-2.135243	-0.636564
H	-1.569601	-3.935523	3.768887
H	-2.622429	-2.257481	-0.024192
H	-3.298511	-3.150436	2.183767

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	1.716416
Cl2	C15	1.718184
F3	C23	1.330123
O4	C16	1.420928
O4	C14	1.347324
O5	C14	1.198383
O6	C21	1.353519
O6	C24	1.371426
N7	C18	1.148655
C8	C9	1.493192
C8	C11	1.509414
C8	C10	1.519610
C8	C12	1.511883
C9	H30	1.087410
C9	C10	1.512427
C9	C13	1.478816
C10	H31	1.083668
C10	C14	1.477545
C11	H33	1.086109
C11	H34	1.091117
C11	H32	1.091282
C12	H35	1.090723
C12	H36	1.090343
C12	H37	1.091716
C13	C15	1.325955
C13	H38	1.084142
C16	H39	1.094191
C16	C18	1.464859
C16	C17	1.507055
C17	C19	1.390269
C17	C20	1.384288
C19	H40	1.083745
C19	C21	1.383614
C20	H41	1.081643
C20	C22	1.387997
C21	C23	1.393113
C22	H42	1.081460
C22	C23	1.377616
C24	C26	1.388697
C24	C25	1.385014
C25	H43	1.081988
C25	C27	1.387620
C26	H44	1.082166
C26	C28	1.385922
C27	H45	1.081914
C27	C29	1.386550
C28	H46	1.082072
C28	C29	1.388327
C29	H47	1.081540

Total SCF energy

	Value	Units
Total Energy	-2149.90884126	Eh
Nuclear Repulsion	3145.83872835	Eh
Electronic Energy	-5295.74756961	Eh
One Electron Energy	-9204.60660855	Eh
Two Electron Energy	3908.85903894	Eh
Potential Energy	-4293.44768557	Eh
Kinetic Energy	2143.53884431	Eh
Virial Ratio	2.00297172
Dispersion correction	-0.029857823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.73645	10.36865	-1.36780
y	18.07802	-17.64381	0.43421
z	19.51476	-19.72671	-0.21195
μ [Debye]			3.68721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90884126	Eh
Final Single Point Energy	-2149.93869909
Nuclear Repulsion	3145.83872835	Eh
Dispersion correction	-0.029857823	Eh

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