Cypermethrin_beta_CONF99_gas

Title:	Cypermethrin_beta_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457156
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_CONF99_gas
Cl	-2.763649	-3.852215	3.227336
Cl	-5.117648	-2.328242	2.548943
O	0.866976	-0.869068	-1.286884
O	1.208132	-2.404143	0.306756
O	1.553724	4.068709	0.540039
N	2.922587	0.388986	-3.567496
C	-1.491776	-3.490462	-0.953192
C	-1.694602	-2.932238	0.425931
C	-0.980298	-2.102377	-0.616689
C	-0.533291	-4.644610	-1.112817
C	-2.657544	-3.556614	-1.909966
C	-3.018032	-2.513110	0.906220
C	0.464788	-1.839166	-0.447033
C	-3.553276	-2.856765	2.071571
C	2.234519	-0.479921	-1.201388
C	2.443377	0.582096	-0.150729
C	2.599784	0.005616	-2.534113
C	1.890803	1.844359	-0.336471
C	3.155966	0.284446	0.999687
C	2.078078	2.820320	0.631135
C	3.327356	1.266523	1.965477
C	2.799333	2.531333	1.785502
C	1.302611	4.631282	-0.681928
C	2.260227	4.653348	-1.688123
C	0.070746	5.239542	-0.864584
C	1.969076	5.286271	-2.885868
C	-0.202398	5.880770	-2.063641
C	0.741040	5.902582	-3.079183
H	-1.041244	-3.354123	1.181145
H	-1.533035	-1.286685	-1.069599
H	-0.092971	-4.646420	-2.111720
H	-1.072022	-5.585310	-0.988874
H	0.275349	-4.629865	-0.386136
H	-3.310403	-2.686183	-1.856474
H	-3.266619	-4.438463	-1.705151
H	-2.299346	-3.629660	-2.937745
H	-3.620252	-1.878230	0.268075
H	2.865076	-1.346072	-0.979316
H	1.328372	2.064870	-1.235870
H	3.564710	-0.706005	1.147344
H	3.883492	1.044874	2.866278
H	2.937179	3.302463	2.531924
H	3.224009	4.182647	-1.541786
H	-0.660456	5.215736	-0.067233
H	2.712676	5.299073	-3.671483
H	-1.162472	6.359548	-2.203700
H	0.522761	6.397525	-4.015591

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	1.717622
Cl2	C14	1.718860
O3	C15	1.424401
O3	C13	1.344691
O4	C13	1.199982
O5	C20	1.357100
O5	C23	1.368484
N6	C17	1.148501
C7	C8	1.501577
C7	C10	1.508718
C7	C11	1.509572
C7	C9	1.517110
C8	H29	1.084072
C8	C9	1.511938
C8	C12	1.468950
C9	C13	1.478627
C9	H30	1.084435
C10	H32	1.091105
C10	H31	1.091647
C10	H33	1.087282
C11	H36	1.090858
C11	H35	1.091137
C11	H34	1.089374
C12	C14	1.327640
C12	H37	1.083038
C15	C16	1.508438
C15	C17	1.464691
C15	H38	1.094137
C16	C18	1.390376
C16	C19	1.385581
C18	H39	1.083454
C18	C20	1.387023
C19	C21	1.388020
C19	H40	1.081604
C20	C22	1.391505
C21	H41	1.081600
C21	C22	1.382369
C22	H42	1.082030
C23	C24	1.389224
C23	C25	1.385942
C24	H43	1.082520
C24	C26	1.385624
C25	C27	1.386910
C25	H44	1.082124
C26	C28	1.387545
C26	H45	1.081802
C27	H46	1.081937
C27	C28	1.386318
C28	H47	1.081422

Total SCF energy

	Value	Units
Total Energy	-2050.66198413	Eh
Nuclear Repulsion	2701.42448835	Eh
Electronic Energy	-4752.08647248	Eh
One Electron Energy	-8178.27064674	Eh
Two Electron Energy	3426.18417427	Eh
Potential Energy	-4095.19262104	Eh
Kinetic Energy	2044.53063691	Eh
Virial Ratio	2.00299890
Dispersion correction	-0.023053375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.37737	-14.79192	-0.41455
y	8.11553	-8.18815	-0.07262
z	-23.14765	23.16973	0.02208
μ [Debye]			1.07123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66198413	Eh
Final Single Point Energy	-2050.6850375
Nuclear Repulsion	2701.42448835	Eh
Dispersion correction	-0.023053375	Eh

Report data

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