Cyfluthrin_CONF156_gas

Title:	Cyfluthrin_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454904
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_CONF156_gas
Cl	-2.132300	4.216407	0.446750
Cl	-4.580920	5.019146	-0.852876
F	4.107972	-3.696137	-1.390368
O	0.782825	1.453170	-0.416454
O	-0.486843	0.283864	1.010117
O	2.700188	-3.670146	0.869587
N	3.543893	3.198775	0.087742
C	-2.515338	0.283223	-1.374211
C	-2.885779	1.340010	-0.389616
C	-1.472551	1.294097	-0.921117
C	-2.970860	0.435259	-2.806316
C	-2.452216	-1.153170	-0.916205
C	-3.768610	2.470671	-0.753385
C	-0.383221	0.935799	0.006135
C	-3.524974	3.733842	-0.429877
C	1.940147	1.155122	0.361342
C	2.576449	-0.132997	-0.095249
C	2.833873	2.302906	0.196724
C	2.340711	-1.294307	0.628414
C	3.339629	-0.179009	-1.254735
C	2.854906	-2.507712	0.194484
C	3.865378	-1.383892	-1.688416
C	3.614081	-2.534678	-0.969991
C	1.505364	-3.951049	1.475442
C	1.556962	-4.570737	2.714301
C	0.286182	-3.680759	0.868416
C	0.376365	-4.925324	3.348688
C	-0.885922	-4.029583	1.520561
C	-0.848690	-4.651701	2.759593
H	-2.983263	0.999954	0.638775
H	-1.206794	2.041731	-1.659075
H	-2.306955	-0.110156	-3.478089
H	-3.976016	0.029177	-2.935571
H	-2.988590	1.475377	-3.132296
H	-2.166449	-1.255217	0.127863
H	-3.430557	-1.620100	-1.043378
H	-1.739326	-1.719081	-1.519323
H	-4.684220	2.260279	-1.293721
H	1.680008	1.086102	1.421943
H	1.740544	-1.260062	1.528820
H	3.538230	0.722082	-1.820218
H	4.466597	-1.438952	-2.585699
H	2.516917	-4.776746	3.168728
H	0.245287	-3.202103	-0.101423
H	0.418019	-5.412682	4.313575
H	-1.835946	-3.815977	1.048828
H	-1.767584	-4.923387	3.260792

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	1.714901
Cl2	C15	1.716379
F3	C23	1.330275
O4	C14	1.343844
O4	C16	1.425901
O5	C14	1.201556
O6	C24	1.368785
O6	C21	1.353128
N7	C18	1.148297
C8	C12	1.508966
C8	C11	1.510477
C8	C10	1.521369
C8	C9	1.491125
C9	H30	1.087534
C9	C13	1.479903
C9	C10	1.510568
C10	C14	1.474725
C10	H31	1.083589
C11	H34	1.090148
C11	H33	1.091764
C11	H32	1.090654
C12	H35	1.087269
C12	H37	1.091888
C12	H36	1.091489
C13	C15	1.326506
C13	H38	1.083776
C16	C18	1.463985
C16	H39	1.094217
C16	C17	1.507517
C17	C20	1.388873
C17	C19	1.388489
C19	H40	1.082638
C19	C21	1.387459
C20	H41	1.082210
C20	C22	1.384281
C21	C23	1.390351
C22	H42	1.081486
C22	C23	1.379708
C24	C25	1.386163
C24	C26	1.388504
C25	H43	1.081877
C25	C27	1.386358
C26	H44	1.082299
C26	C28	1.385929
C27	H45	1.081785
C27	C29	1.386601
C28	C29	1.386945
C28	H46	1.081991
C29	H47	1.081379

Total SCF energy

	Value	Units
Total Energy	-2149.91224050	Eh
Nuclear Repulsion	2979.03890070	Eh
Electronic Energy	-5128.95114120	Eh
One Electron Energy	-8871.16438697	Eh
Two Electron Energy	3742.21324577	Eh
Potential Energy	-4293.44848320	Eh
Kinetic Energy	2143.53624270	Eh
Virial Ratio	2.00297452
Dispersion correction	-0.026245959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.93807	6.42197	-1.51609
y	-28.52414	27.42123	-1.10290
z	-2.24339	1.80937	-0.43402
μ [Debye]			4.89143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9122405	Eh
Final Single Point Energy	-2149.93848646
Nuclear Repulsion	2979.0389007	Eh
Dispersion correction	-0.026245959	Eh

Report data

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