Cypermethrin_beta_CONF14_gas

Title:	Cypermethrin_beta_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457025
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_beta_CONF14_gas
Cl	-3.818411	-0.082096	1.537178
Cl	-4.697010	0.455678	-1.155921
O	1.903785	-1.722280	-0.404645
O	0.891776	-1.938104	1.587413
O	1.930202	3.388736	0.249906
N	4.934282	-3.068688	-0.544016
C	-1.302678	-3.385485	-0.140012
C	-1.713120	-1.977582	0.170560
C	-0.347815	-2.247486	-0.435819
C	-1.051884	-4.319063	1.018868
C	-1.880313	-4.089157	-1.345299
C	-2.700485	-1.237612	-0.623318
C	0.845072	-1.970598	0.388549
C	-3.615128	-0.409857	-0.133376
C	3.129975	-1.337267	0.210083
C	3.451018	0.087672	-0.177723
C	4.141589	-2.303079	-0.220662
C	2.553264	1.068565	0.229691
C	4.572805	0.430418	-0.916079
C	2.768691	2.389675	-0.130853
C	4.793543	1.761782	-1.242952
C	3.894891	2.742108	-0.865412
C	0.577173	3.182542	0.237038
C	-0.156511	3.699972	1.293354
C	-0.058295	2.534994	-0.815613
C	-1.537395	3.572256	1.291605
C	-1.438418	2.405774	-0.798251
C	-2.183912	2.922908	0.251226
H	-1.684601	-1.724308	1.224031
H	-0.224787	-2.010567	-1.486503
H	-0.314897	-5.077482	0.749016
H	-1.977754	-4.835750	1.275865
H	-0.697774	-3.808686	1.910608
H	-1.999038	-3.437674	-2.210398
H	-2.859809	-4.507348	-1.108943
H	-1.230927	-4.911486	-1.648294
H	-2.682116	-1.351857	-1.700132
H	3.041768	-1.413638	1.298619
H	1.689356	0.810675	0.831235
H	5.276866	-0.325262	-1.238004
H	5.670065	2.033126	-1.815565
H	4.055388	3.778379	-1.131583
H	0.355041	4.203089	2.103228
H	0.515367	2.142212	-1.645431
H	-2.109136	3.979424	2.114910
H	-1.937197	1.905519	-1.617740
H	-3.260187	2.821484	0.254380

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	1.714498
Cl2	C14	1.721981
O3	C15	1.424664
O3	C13	1.345991
O4	C13	1.200213
O5	C23	1.368711
O5	C20	1.358736
N6	C17	1.148511
C7	C10	1.509128
C7	C8	1.499036
C7	C11	1.510475
C7	C9	1.514697
C8	H29	1.083864
C8	C9	1.518091
C8	C12	1.467204
C9	H30	1.084068
C9	C13	1.476221
C10	H33	1.086774
C10	H31	1.091407
C10	H32	1.090985
C11	H36	1.090749
C11	H34	1.089460
C11	H35	1.090945
C12	C14	1.327326
C12	H37	1.083013
C15	C16	1.511262
C15	H38	1.094771
C15	C17	1.463454
C16	C18	1.390719
C16	C19	1.386020
C18	C20	1.386266
C18	H39	1.083836
C19	H40	1.081846
C19	C21	1.388561
C20	C22	1.390004
C21	H41	1.081575
C21	C22	1.382444
C22	H42	1.081880
C23	C25	1.389681
C23	C24	1.386301
C24	H43	1.081993
C24	C26	1.386779
C25	H44	1.082573
C25	C27	1.386268
C26	C28	1.386371
C26	H45	1.081899
C27	H46	1.081942
C27	C28	1.387296
C28	H47	1.081048

Total SCF energy

	Value	Units
Total Energy	-2050.66154230	Eh
Nuclear Repulsion	2876.56604213	Eh
Electronic Energy	-4927.22758442	Eh
One Electron Energy	-8528.14283827	Eh
Two Electron Energy	3600.91525384	Eh
Potential Energy	-4095.19200983	Eh
Kinetic Energy	2044.53046753	Eh
Virial Ratio	2.00299877
Dispersion correction	-0.027306903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.33978	-12.24845	-0.90867
y	-11.39549	11.63177	0.23628
z	-3.79989	3.34051	-0.45939
μ [Debye]			2.65681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6615423	Eh
Final Single Point Energy	-2050.6888492
Nuclear Repulsion	2876.56604213	Eh
Dispersion correction	-0.027306903	Eh

Report data

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