Cypermethrin_zeta_CONF247_gas

Title:	Cypermethrin_zeta_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421232
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF247_gas
Cl	-0.355203	5.029537	-0.643099
Cl	-3.053921	5.973182	-1.046626
O	1.417390	0.969046	-1.141529
O	1.069435	1.455186	1.013087
O	0.677176	-3.942748	-0.391880
N	4.052407	0.222366	-3.010356
C	-1.908922	0.999137	-0.004110
C	-1.643799	2.420455	0.371200
C	-0.701265	1.729183	-0.576148
C	-1.728223	-0.076691	1.039172
C	-3.007507	0.695679	-0.994052
C	-2.502581	3.527498	-0.104914
C	0.658660	1.395080	-0.111746
C	-2.033041	4.688019	-0.542933
C	2.692006	0.455879	-0.792301
C	2.596873	-0.886554	-0.102446
C	3.434185	0.334787	-2.049205
C	1.673774	-1.823892	-0.546493
C	3.424936	-1.174598	0.969383
C	1.583194	-3.048994	0.092663
C	3.342103	-2.414417	1.586098
C	2.425310	-3.357030	1.155637
C	-0.137903	-4.619143	0.469105
C	-0.533895	-5.892424	0.084264
C	-0.605442	-4.064231	1.654910
C	-1.399124	-6.612800	0.891570
C	-1.462983	-4.802307	2.456963
C	-1.864160	-6.075722	2.083303
H	-1.236901	2.566532	1.369142
H	-0.773001	1.982031	-1.627947
H	-2.668516	-0.232701	1.570627
H	-0.968939	0.171545	1.777312
H	-1.453372	-1.026248	0.575496
H	-3.967162	0.592114	-0.483685
H	-2.808286	-0.244858	-1.509342
H	-3.116162	1.471051	-1.752939
H	-3.578616	3.406409	-0.060969
H	3.231454	1.159108	-0.148516
H	1.018351	-1.614632	-1.382672
H	4.129006	-0.435353	1.328736
H	3.993850	-2.646465	2.417419
H	2.361186	-4.321066	1.643263
H	-0.164010	-6.307667	-0.843964
H	-0.307480	-3.067842	1.955922
H	-1.705233	-7.605088	0.587857
H	-1.822805	-4.369515	3.381107
H	-2.533348	-6.644117	2.714515

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	1.715170
Cl2	C14	1.716842
O3	C15	1.417726
O3	C13	1.348195
O4	C13	1.198999
O5	C23	1.364976
O5	C20	1.361781
N6	C17	1.148324
C7	C8	1.493751
C7	C11	1.509623
C7	C9	1.522705
C7	C10	1.509469
C8	H29	1.087563
C8	C12	1.479775
C8	C9	1.504558
C9	H30	1.084140
C9	C13	1.475361
C10	H31	1.091299
C10	H33	1.091878
C10	H32	1.087651
C11	H34	1.091851
C11	H36	1.090375
C11	H35	1.090790
C12	C14	1.326325
C12	H37	1.083718
C15	H38	1.095443
C15	C17	1.464684
C15	C16	1.512308
C16	C19	1.384729
C16	C18	1.388486
C18	H39	1.082850
C18	C20	1.384774
C19	H40	1.082281
C19	C21	1.387209
C20	C22	1.390669
C21	C22	1.383591
C21	H41	1.081534
C22	H42	1.082246
C23	C25	1.390199
C23	C24	1.387860
C24	H43	1.082058
C24	C26	1.385390
C25	H44	1.082673
C25	C27	1.386875
C26	H45	1.081933
C26	C28	1.387422
C27	H46	1.082046
C27	C28	1.386416
C28	H47	1.081348

Total SCF energy

	Value	Units
Total Energy	-2050.65837465	Eh
Nuclear Repulsion	2780.11144025	Eh
Electronic Energy	-4830.76981490	Eh
One Electron Energy	-8335.35927998	Eh
Two Electron Energy	3504.58946507	Eh
Potential Energy	-4095.20019209	Eh
Kinetic Energy	2044.54181744	Eh
Virial Ratio	2.00299165
Dispersion correction	-0.026002854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.02247	5.69194	-1.33053
y	-40.20207	39.31442	-0.88765
z	13.56725	-12.14576	1.42149
μ [Debye]			5.43901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65837465	Eh
Final Single Point Energy	-2050.68437751
Nuclear Repulsion	2780.11144025	Eh
Dispersion correction	-0.026002854	Eh

Report data

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