Cypermethrin_beta_CONF202_gas

Title:	Cypermethrin_beta_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457044
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_CONF202_gas
Cl	-4.539074	-1.595372	-1.800195
Cl	-3.810444	-3.043515	-4.188370
O	1.689456	-1.748293	0.183564
O	-0.138665	-0.822296	1.082840
O	1.212267	3.993806	0.173746
N	4.916898	-1.658600	0.858621
C	-1.402414	-3.609603	0.347214
C	-1.790957	-2.586298	-0.679330
C	-0.332788	-2.761355	-0.313242
C	-1.811019	-3.363578	1.778876
C	-1.402625	-5.072629	-0.026568
C	-2.233545	-2.958040	-2.031642
C	0.363217	-1.670258	0.398631
C	-3.376061	-2.580034	-2.591721
C	2.484235	-0.711566	0.748634
C	2.422851	0.550606	-0.077338
C	3.844492	-1.251744	0.802763
C	1.864831	1.693682	0.472173
C	2.881919	0.547677	-1.388774
C	1.779177	2.850485	-0.293837
C	2.773468	1.701040	-2.147171
C	2.229443	2.854866	-1.605887
C	1.348338	4.319285	1.495746
C	2.595554	4.350917	2.106746
C	0.206680	4.668496	2.199245
C	2.689863	4.733612	3.435142
C	0.316503	5.058875	3.525870
C	1.554187	5.087467	4.149978
H	-2.251570	-1.694014	-0.269894
H	0.288144	-3.286456	-1.030541
H	-1.103045	-3.825893	2.468692
H	-2.787995	-3.813963	1.959034
H	-1.881716	-2.308029	2.026881
H	-2.409547	-5.485570	0.048762
H	-0.758936	-5.636204	0.650102
H	-1.047898	-5.255491	-1.040114
H	-1.585145	-3.584573	-2.631807
H	2.167869	-0.498774	1.774797
H	1.481499	1.677503	1.484534
H	3.324731	-0.343553	-1.815013
H	3.127818	1.708817	-3.169001
H	2.149335	3.760277	-2.192710
H	3.484905	4.085489	1.549404
H	-0.755480	4.637399	1.705451
H	3.660743	4.761093	3.911721
H	-0.574263	5.334926	4.074200
H	1.635515	5.387838	5.185704

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	1.717170
Cl2	C14	1.718369
O3	C13	1.345828
O3	C15	1.423299
O4	C13	1.199611
O5	C20	1.359119
O5	C23	1.368260
N6	C17	1.148349
C7	C10	1.509020
C7	C11	1.510019
C7	C8	1.500637
C7	C9	1.516518
C8	C12	1.470654
C8	H29	1.084423
C8	C9	1.513579
C9	C13	1.477051
C9	H30	1.084346
C10	H32	1.090773
C10	H31	1.091242
C10	H33	1.086595
C11	H34	1.090911
C11	H36	1.089287
C11	H35	1.090795
C12	C14	1.327373
C12	H37	1.083127
C15	C17	1.464589
C15	H38	1.094705
C15	C16	1.509661
C16	C18	1.385630
C16	C19	1.389466
C18	H39	1.082626
C18	C20	1.390072
C19	C21	1.384620
C19	H40	1.082614
C20	C22	1.387168
C21	H41	1.081555
C21	C22	1.385737
C22	H42	1.081918
C23	C24	1.389197
C23	C25	1.385728
C24	H43	1.082602
C24	C26	1.385635
C25	C27	1.387224
C25	H44	1.081920
C26	H45	1.081892
C26	C28	1.387791
C27	H46	1.081820
C27	C28	1.386431
C28	H47	1.081464

Total SCF energy

	Value	Units
Total Energy	-2050.66112901	Eh
Nuclear Repulsion	2707.56632814	Eh
Electronic Energy	-4758.22745715	Eh
One Electron Energy	-8190.49516500	Eh
Two Electron Energy	3432.26770786	Eh
Potential Energy	-4095.19917843	Eh
Kinetic Energy	2044.53804942	Eh
Virial Ratio	2.00299485
Dispersion correction	-0.023078507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.05409	-16.65676	-0.60267
y	3.11451	-3.14968	-0.03516
z	23.25654	-23.01256	0.24398
μ [Debye]			1.65504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66112901	Eh
Final Single Point Energy	-2050.68420751
Nuclear Repulsion	2707.56632814	Eh
Dispersion correction	-0.023078507	Eh

Report data

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