Cypermethrin_CONF93_gas

Title:	Cypermethrin_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456747
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_CONF93_gas
Cl	-1.331104	-6.117301	-0.972720
Cl	-2.729154	-6.679754	1.488204
O	1.155187	-0.588506	1.475310
O	1.376612	-1.694900	-0.456234
O	-0.236878	3.849562	-0.451371
N	3.182600	1.108793	3.462629
C	-1.763441	-1.845775	-0.100872
C	-1.126507	-3.185762	0.134147
C	-0.601555	-1.973258	0.867311
C	-1.567861	-1.193913	-1.448458
C	-3.108415	-1.541113	0.513952
C	-1.799674	-4.244050	0.900859
C	0.732577	-1.442816	0.522712
C	-1.930461	-5.507752	0.516578
C	2.357714	0.109589	1.193592
C	2.148251	1.208936	0.177754
C	2.804212	0.663002	2.474248
C	1.070628	2.072082	0.319382
C	3.033377	1.359225	-0.877553
C	0.874529	3.083071	-0.609031
C	2.837173	2.384510	-1.790451
C	1.761197	3.247338	-1.668959
C	-0.216795	5.166487	-0.819787
C	0.789379	6.025256	-0.396087
C	-1.272581	5.637070	-1.584982
C	0.730490	7.364003	-0.749362
C	-1.323836	6.980992	-1.923273
C	-0.323084	7.848020	-1.512127
H	-0.491770	-3.530390	-0.674427
H	-0.864375	-1.874941	1.914942
H	-0.634792	-1.478438	-1.928181
H	-1.581132	-0.106113	-1.358392
H	-2.383736	-1.481096	-2.113351
H	-3.221762	-1.938561	1.521827
H	-3.909515	-1.959602	-0.097368
H	-3.261587	-0.462589	0.571855
H	-2.225585	-3.988463	1.863432
H	3.131680	-0.578131	0.836450
H	0.375721	1.970719	1.144018
H	3.863987	0.675892	-0.996464
H	3.520944	2.504331	-2.619952
H	1.609944	4.033566	-2.396899
H	1.606437	5.654750	0.210075
H	-2.048817	4.953525	-1.902891
H	1.511933	8.034352	-0.416801
H	-2.150571	7.348300	-2.516778
H	-0.364763	8.894903	-1.780135

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	1.717203
Cl2	C14	1.719173
O3	C15	1.418722
O3	C13	1.347549
O4	C13	1.198609
O5	C20	1.359261
O5	C23	1.367635
N6	C17	1.148392
C7	C11	1.509895
C7	C10	1.509690
C7	C9	1.517765
C7	C8	1.502160
C8	C9	1.511049
C8	H29	1.084182
C8	C12	1.470025
C9	H30	1.084560
C9	C13	1.476491
C10	H32	1.091603
C10	H31	1.087063
C10	H33	1.090967
C11	H36	1.090884
C11	H35	1.091149
C11	H34	1.089323
C12	H37	1.083177
C12	C14	1.327298
C15	H38	1.095232
C15	C17	1.464823
C15	C16	1.511412
C16	C18	1.387930
C16	C19	1.385535
C18	C20	1.386544
C18	H39	1.083141
C19	H40	1.082126
C19	C21	1.386755
C20	C22	1.391622
C21	C22	1.384542
C21	H41	1.081652
C22	H42	1.082095
C23	C24	1.389026
C23	C25	1.386238
C24	C26	1.385826
C24	H43	1.082724
C25	H44	1.082055
C25	C27	1.386793
C26	C28	1.387840
C26	H45	1.081951
C27	C28	1.386464
C27	H46	1.081968
C28	H47	1.081448

Total SCF energy

	Value	Units
Total Energy	-2050.66099226	Eh
Nuclear Repulsion	2681.29768057	Eh
Electronic Energy	-4731.95867283	Eh
One Electron Energy	-8137.79685826	Eh
Two Electron Energy	3405.83818543	Eh
Potential Energy	-4095.19065921	Eh
Kinetic Energy	2044.52966695	Eh
Virial Ratio	2.00299889
Dispersion correction	-0.023551664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78837	0.07022	-0.71815
y	42.20253	-41.25838	0.94415
z	-10.54413	9.31881	-1.22532
μ [Debye]			4.33491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66099226	Eh
Final Single Point Energy	-2050.68454392
Nuclear Repulsion	2681.29768057	Eh
Dispersion correction	-0.023551664	Eh

Report data

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