Cypermethrin_zeta_CONF58_gas

Title:	Cypermethrin_zeta_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421166
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_CONF58_gas
Cl	-2.115878	-0.010511	-0.768653
Cl	-4.258680	0.954871	0.903046
O	2.063429	2.076320	-0.421087
O	2.356278	2.297301	1.783694
O	0.104758	-2.537297	-1.040033
N	4.042110	1.215877	-2.929317
C	-0.195313	4.120889	-0.195283
C	-0.740516	2.728323	-0.118685
C	0.375534	3.161273	0.826125
C	0.572587	4.519631	-1.433929
C	-0.987829	5.270332	0.384032
C	-2.059023	2.398549	0.435133
C	1.691506	2.490624	0.805673
C	-2.716878	1.266855	0.210271
C	3.152441	1.164982	-0.473856
C	2.705314	-0.222754	-0.084061
C	3.636384	1.202033	-1.855214
C	1.608683	-0.783715	-0.723023
C	3.352402	-0.907465	0.932123
C	1.159790	-2.039619	-0.345480
C	2.904431	-2.169456	1.291606
C	1.812567	-2.743428	0.662316
C	-0.744402	-3.438845	-0.458282
C	-1.351738	-3.181136	0.763865
C	-1.034732	-4.595537	-1.164094
C	-2.255718	-4.098212	1.275806
C	-1.949036	-5.500136	-0.644707
C	-2.558729	-5.258267	0.576522
H	-0.414461	2.077201	-0.920476
H	0.073879	3.362861	1.847460
H	1.051870	3.684406	-1.936044
H	1.341761	5.254823	-1.192422
H	-0.110981	4.981871	-2.147795
H	-1.758085	5.598033	-0.315931
H	-0.330007	6.118930	0.575781
H	-1.475281	5.026299	1.327564
H	-2.540890	3.116252	1.087237
H	3.967508	1.492975	0.178759
H	1.092702	-0.258298	-1.517277
H	4.190847	-0.457643	1.446992
H	3.408340	-2.714634	2.078114
H	1.475406	-3.729360	0.953775
H	-1.131425	-2.269023	1.303269
H	-0.554386	-4.775031	-2.116884
H	-2.734629	-3.896591	2.224779
H	-2.181024	-6.399907	-1.198978
H	-3.271053	-5.965384	0.979233

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	1.717893
Cl2	C14	1.718844
O3	C15	1.421010
O3	C13	1.347188
O4	C13	1.198257
O5	C20	1.357638
O5	C23	1.368319
N6	C17	1.148261
C7	C11	1.511591
C7	C8	1.497449
C7	C9	1.513276
C7	C10	1.510930
C8	H29	1.083116
C8	C12	1.467626
C8	C9	1.525018
C9	C13	1.477150
C9	H30	1.083863
C10	H33	1.091117
C10	H32	1.091083
C10	H31	1.086017
C11	H35	1.090695
C11	H36	1.089685
C11	H34	1.091160
C12	H37	1.082836
C12	C14	1.328182
C15	C17	1.464146
C15	H38	1.094450
C15	C16	1.509196
C16	C18	1.387642
C16	C19	1.385706
C18	C20	1.386124
C18	H39	1.083115
C19	H40	1.081859
C19	C21	1.386552
C20	C22	1.391804
C21	C22	1.384780
C21	H41	1.081544
C22	H42	1.081983
C23	C25	1.385784
C23	C24	1.388854
C24	C26	1.385746
C24	H43	1.082333
C25	H44	1.082016
C25	C27	1.387088
C26	C28	1.387999
C26	H45	1.081923
C27	C28	1.386227
C27	H46	1.081953
C28	H47	1.081479

Total SCF energy

	Value	Units
Total Energy	-2050.65726121	Eh
Nuclear Repulsion	2892.50205045	Eh
Electronic Energy	-4943.15931166	Eh
One Electron Energy	-8560.34923200	Eh
Two Electron Energy	3617.18992034	Eh
Potential Energy	-4095.20015297	Eh
Kinetic Energy	2044.54289176	Eh
Virial Ratio	2.00299058
Dispersion correction	-0.027152388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.47939	-10.33627	-0.85688
y	7.98768	-7.87411	0.11357
z	3.04616	-1.96357	1.08260
μ [Debye]			3.52125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65726121	Eh
Final Single Point Energy	-2050.6844136
Nuclear Repulsion	2892.50205045	Eh
Dispersion correction	-0.027152388	Eh

Report data

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