Cypermethrin_CONF19_gas

Title:	Cypermethrin_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456646
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF19_gas
Cl	-2.585380	0.233370	-0.074259
Cl	-4.576350	-0.986683	-1.765782
O	1.550057	-1.580933	0.276839
O	2.345569	-2.228001	-1.709856
O	0.851625	3.483179	-0.501952
N	2.906770	-0.724882	3.157361
C	-0.477952	-3.863100	-0.147312
C	-1.091680	-2.506368	-0.307126
C	0.146775	-2.870538	-1.109176
C	0.176089	-4.196474	1.173178
C	-1.124989	-5.066280	-0.792260
C	-2.367155	-2.284407	-1.003325
C	1.453864	-2.210329	-0.910622
C	-3.074223	-1.162190	-0.946553
C	2.774303	-0.924039	0.553876
C	2.856806	0.448749	-0.069913
C	2.837222	-0.820015	2.014825
C	1.761960	1.301339	0.002653
C	4.038152	0.858030	-0.664538
C	1.870287	2.587153	-0.508391
C	4.129486	2.142496	-1.181217
C	3.057005	3.009997	-1.099702
C	-0.162869	3.386855	0.410467
C	-1.460529	3.485284	-0.065978
C	0.084844	3.256674	1.771451
C	-2.520071	3.457078	0.828873
C	-0.983628	3.213435	2.652898
C	-2.287657	3.313088	2.188058
H	-0.907839	-1.829710	0.518732
H	-0.010135	-3.102895	-2.156181
H	1.007136	-4.889663	1.031620
H	-0.550844	-4.685105	1.823706
H	0.549422	-3.324857	1.704177
H	-1.948451	-5.436687	-0.179338
H	-0.398072	-5.873066	-0.894319
H	-1.514142	-4.862283	-1.789289
H	-2.776339	-3.084700	-1.606983
H	3.623182	-1.529391	0.219187
H	0.835698	0.963924	0.451028
H	4.880404	0.181762	-0.730398
H	5.047025	2.471625	-1.649696
H	3.123459	4.015000	-1.494712
H	-1.633632	3.585887	-1.129146
H	1.099704	3.188297	2.142052
H	-3.532469	3.534374	0.455500
H	-0.791502	3.106469	3.712095
H	-3.116709	3.280886	2.881672

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	C14	1.716814
Cl2	C14	1.719978
O3	C15	1.416700
O3	C13	1.347389
O4	C13	1.197591
O5	C20	1.356678
O5	C23	1.367839
N6	C17	1.148597
C7	C11	1.510714
C7	C8	1.497640
C7	C9	1.516788
C7	C10	1.510828
C8	H29	1.083377
C8	C12	1.469965
C8	C9	1.519761
C9	C13	1.477762
C9	H30	1.083896
C10	H31	1.091416
C10	H33	1.086763
C10	H32	1.091045
C11	H34	1.091313
C11	H36	1.089551
C11	H35	1.090747
C12	C14	1.327607
C12	H37	1.082730
C15	C17	1.465999
C15	H38	1.095018
C15	C16	1.510121
C16	C18	1.389555
C16	C19	1.384438
C18	C20	1.387883
C18	H39	1.082982
C19	H40	1.082157
C19	C21	1.387498
C20	C22	1.391670
C21	H41	1.081516
C21	C22	1.381817
C22	H42	1.081887
C23	C25	1.389455
C23	C24	1.385861
C24	H43	1.081856
C24	C26	1.387149
C25	H44	1.082572
C25	C27	1.385803
C26	H45	1.081819
C26	C28	1.386410
C27	C28	1.387984
C27	H46	1.081782
C28	H47	1.081418

Total SCF energy

	Value	Units
Total Energy	-2050.65808229	Eh
Nuclear Repulsion	2897.89903411	Eh
Electronic Energy	-4948.55711640	Eh
One Electron Energy	-8571.19138369	Eh
Two Electron Energy	3622.63426729	Eh
Potential Energy	-4095.19893585	Eh
Kinetic Energy	2044.54085355	Eh
Virial Ratio	2.00299198
Dispersion correction	-0.026939432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.17474	-13.58110	-0.40635
y	-12.34054	11.71754	-0.62300
z	6.11525	-6.61809	-0.50285
μ [Debye]			2.28211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65808229	Eh
Final Single Point Energy	-2050.68502172
Nuclear Repulsion	2897.89903411	Eh
Dispersion correction	-0.026939432	Eh

Report data

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