Cypermethrin_zeta_CONF333_gas

Title:	Cypermethrin_zeta_CONF333_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457982
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_zeta_CONF333_gas
Cl	-2.282855	1.985875	-2.165941
Cl	-4.862551	2.951432	-1.292503
O	1.159419	0.737086	0.142027
O	1.565325	2.741870	-0.764542
O	1.434701	-4.074693	1.779128
N	1.819311	-0.495490	-2.925471
C	-0.492466	3.617140	1.482375
C	-1.109935	3.651431	0.125741
C	-0.392624	2.401186	0.573623
C	0.718312	4.476264	1.751392
C	-1.384854	3.442119	2.687582
C	-2.575212	3.625571	-0.075543
C	0.866838	2.029783	-0.098554
C	-3.162957	2.943650	-1.049901
C	2.330953	0.211071	-0.457660
C	2.776750	-0.987139	0.341173
C	2.038509	-0.170258	-1.845683
C	1.858210	-1.979910	0.659475
C	4.096738	-1.088295	0.748989
C	2.274849	-3.083314	1.389357
C	4.500754	-2.196104	1.481950
C	3.599720	-3.193679	1.801542
C	0.309937	-4.357220	1.052123
C	0.362232	-4.566485	-0.320078
C	-0.884061	-4.488035	1.743188
C	-0.799242	-4.897835	-0.999151
C	-2.036417	-4.834026	1.053042
C	-2.000781	-5.033940	-0.318345
H	-0.562563	4.227360	-0.616745
H	-1.010405	1.559830	0.865663
H	1.343188	4.033376	2.528880
H	0.399702	5.458094	2.105296
H	1.334520	4.627938	0.868572
H	-0.828899	2.993480	3.511865
H	-2.244446	2.802691	2.484729
H	-1.762027	4.407408	3.031012
H	-3.205790	4.216626	0.578033
H	3.126657	0.961445	-0.482947
H	0.826631	-1.889146	0.343597
H	4.808304	-0.311250	0.500928
H	5.529573	-2.282671	1.804181
H	3.908287	-4.060074	2.371361
H	1.298228	-4.471168	-0.855690
H	-0.903392	-4.326318	2.812885
H	-0.759753	-5.054937	-2.068687
H	-2.967842	-4.940145	1.593147
H	-2.902677	-5.296066	-0.854387

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	1.713901
Cl2	C14	1.716839
O3	C13	1.347052
O3	C15	1.417324
O4	C13	1.199372
O5	C20	1.356688
O5	C23	1.368741
N6	C17	1.148811
C7	C9	1.521296
C7	C11	1.509805
C7	C8	1.490939
C7	C10	1.508790
C8	C9	1.509386
C8	C12	1.479264
C8	H29	1.087472
C9	H30	1.083891
C9	C13	1.475129
C10	H33	1.087239
C10	H32	1.091215
C10	H31	1.091379
C11	H34	1.090782
C11	H36	1.091781
C11	H35	1.090374
C12	H37	1.083576
C12	C14	1.326587
C15	C17	1.468858
C15	H38	1.094004
C15	C16	1.507507
C16	C18	1.389470
C16	C19	1.385249
C18	C20	1.387017
C18	H39	1.082669
C19	C21	1.388417
C19	H40	1.082432
C20	C22	1.391891
C21	H41	1.081571
C21	C22	1.381723
C22	H42	1.081918
C23	C24	1.389051
C23	C25	1.385754
C24	H43	1.082614
C24	C26	1.385624
C25	H44	1.082025
C25	C27	1.387060
C26	C28	1.387702
C26	H45	1.081734
C27	H46	1.081909
C27	C28	1.386340
C28	H47	1.081419

Total SCF energy

	Value	Units
Total Energy	-2050.65962798	Eh
Nuclear Repulsion	2766.80519088	Eh
Electronic Energy	-4817.46481887	Eh
One Electron Energy	-8309.26471187	Eh
Two Electron Energy	3491.79989300	Eh
Potential Energy	-4095.20319384	Eh
Kinetic Energy	2044.54356586	Eh
Virial Ratio	2.00299141
Dispersion correction	-0.023721337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.66478	-15.68148	-0.01670
y	-3.68470	3.89922	0.21451
z	23.29566	-21.31391	1.98175
μ [Debye]			5.06681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65962798	Eh
Final Single Point Energy	-2050.68334932
Nuclear Repulsion	2766.80519088	Eh
Dispersion correction	-0.023721337	Eh

Report data

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