Cypermethrin_beta_CONF294_gas

Title:	Cypermethrin_beta_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457088
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_CONF294_gas
Cl	-4.756403	-2.247693	0.168947
Cl	-5.095876	-2.388560	-2.694937
O	1.819505	-1.932200	-0.602395
O	0.459955	-1.636090	1.151961
O	1.806309	3.226650	1.747417
N	5.110719	-2.034427	-0.884611
C	-0.974336	-4.117934	-0.155832
C	-1.752117	-2.860317	-0.415210
C	-0.278376	-2.903340	-0.742067
C	-0.741335	-4.524121	1.278416
C	-1.144427	-5.295128	-1.085638
C	-2.726168	-2.760512	-1.513826
C	0.660057	-2.090330	0.059337
C	-4.018391	-2.499718	-1.360803
C	2.829528	-1.168441	0.050340
C	2.658067	0.310101	-0.192933
C	4.101508	-1.658131	-0.486442
C	2.293931	1.130462	0.859686
C	2.838339	0.837888	-1.468000
C	2.128085	2.496125	0.650406
C	2.663653	2.194607	-1.665498
C	2.313157	3.034393	-0.616015
C	1.432312	4.537040	1.605447
C	0.183774	4.858450	1.092091
C	2.304071	5.527226	2.027903
C	-0.190713	6.190245	1.005827
C	1.915520	6.856504	1.943167
C	0.671965	7.191611	1.429737
H	-1.998172	-2.293105	0.475876
H	-0.008214	-2.992259	-1.788691
H	-0.690504	-3.677725	1.958519
H	0.185551	-5.092580	1.374575
H	-1.558032	-5.167375	1.609541
H	-2.031310	-5.869286	-0.813409
H	-0.282241	-5.960048	-1.018481
H	-1.251549	-5.003627	-2.129883
H	-2.377804	-2.907940	-2.528878
H	2.824094	-1.368723	1.126168
H	2.130556	0.722807	1.849140
H	3.126708	0.200057	-2.293800
H	2.810899	2.617339	-2.650298
H	2.195677	4.094976	-0.792546
H	-0.488828	4.072835	0.772200
H	3.272357	5.254844	2.426887
H	-1.165027	6.445164	0.610561
H	2.591348	7.632103	2.277940
H	0.372635	8.228955	1.365068

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	1.717065
Cl2	C14	1.718500
O3	C13	1.344327
O3	C15	1.424618
O4	C13	1.200084
O5	C23	1.370092
O5	C20	1.356702
N6	C17	1.148322
C7	C9	1.517653
C7	C10	1.508756
C7	C11	1.509720
C7	C8	1.501273
C8	C9	1.510165
C8	H29	1.084577
C8	C12	1.471630
C9	H30	1.084581
C9	C13	1.477799
C10	H31	1.086973
C10	H32	1.091563
C10	H33	1.091061
C11	H34	1.091021
C11	H35	1.090868
C11	H36	1.089447
C12	C14	1.327128
C12	H37	1.083247
C15	C16	1.508200
C15	H38	1.094325
C15	C17	1.464877
C16	C18	1.383327
C16	C19	1.391709
C18	H39	1.082540
C18	C20	1.391524
C19	C21	1.382102
C19	H40	1.082557
C20	C22	1.388455
C21	C22	1.389065
C21	H41	1.081765
C22	H42	1.081573
C23	C25	1.385244
C23	C24	1.387691
C24	C26	1.386131
C24	H43	1.082550
C25	H44	1.082108
C25	C27	1.387491
C26	H45	1.081900
C26	C28	1.388037
C27	H46	1.081837
C27	C28	1.386483
C28	H47	1.081602

Total SCF energy

	Value	Units
Total Energy	-2050.66141626	Eh
Nuclear Repulsion	2666.28889639	Eh
Electronic Energy	-4716.95031264	Eh
One Electron Energy	-8107.93356655	Eh
Two Electron Energy	3390.98325391	Eh
Potential Energy	-4095.19213708	Eh
Kinetic Energy	2044.53072082	Eh
Virial Ratio	2.00299858
Dispersion correction	-0.022728957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.43916	-21.18405	-0.74489
y	5.78508	-5.12728	0.65780
z	6.44037	-6.61846	-0.17809
μ [Debye]			2.56617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66141626	Eh
Final Single Point Energy	-2050.68414522
Nuclear Repulsion	2666.28889639	Eh
Dispersion correction	-0.022728957	Eh

Report data

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