Cypermethrin_zeta_CONF248_gas

Title:	Cypermethrin_zeta_CONF248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421231
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_CONF248_gas
Cl	-0.348914	5.035844	-0.668453
Cl	-3.045098	5.984854	-1.075968
O	1.405876	0.965517	-1.149412
O	1.068608	1.464771	1.004174
O	0.668950	-3.950047	-0.398438
N	4.024361	0.195967	-3.028841
C	-1.915145	1.015215	-0.003913
C	-1.644782	2.437463	0.365261
C	-0.706270	1.739029	-0.580746
C	-1.735521	-0.056656	1.043887
C	-3.016570	0.711155	-0.990603
C	-2.500467	3.544839	-0.115791
C	0.653390	1.400558	-0.118815
C	-2.027746	4.701080	-0.561624
C	2.679671	0.448088	-0.803065
C	2.580626	-0.889856	-0.105288
C	3.414346	0.315714	-2.063218
C	1.662740	-1.830914	-0.552492
C	3.398494	-1.169993	0.976713
C	1.567215	-3.052388	0.093131
C	3.310275	-2.405748	1.600805
C	2.398638	-3.352258	1.167199
C	-0.146136	-4.637368	0.453855
C	-0.527695	-5.912357	0.060202
C	-0.629152	-4.091556	1.637551
C	-1.394055	-6.643711	0.856480
C	-1.487655	-4.840592	2.428661
C	-1.874722	-6.115661	2.045997
H	-1.236906	2.586720	1.362395
H	-0.779025	1.988341	-1.633428
H	-2.675149	-0.207815	1.577921
H	-0.974164	0.192794	1.779517
H	-1.463888	-1.008971	0.583894
H	-2.822859	-0.233752	-1.500149
H	-3.121768	1.482179	-1.754494
H	-3.976333	0.615883	-0.478787
H	-3.576801	3.427576	-0.069738
H	3.225692	1.152414	-0.165979
H	1.015674	-1.627796	-1.396964
H	4.098473	-0.427669	1.338088
H	3.953951	-2.631696	2.440294
H	2.331251	-4.313246	1.660415
H	-0.145794	-6.320155	-0.866483
H	-0.342690	-3.093878	1.945336
H	-1.688835	-7.637232	0.545672
H	-1.859856	-4.415115	3.351282
H	-2.545208	-6.692336	2.668503

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	1.715213
Cl2	C14	1.716866
O3	C15	1.417830
O3	C13	1.348194
O4	C13	1.199014
O5	C23	1.364983
O5	C20	1.361731
N6	C17	1.148427
C7	C8	1.494047
C7	C11	1.509684
C7	C9	1.522505
C7	C10	1.509655
C8	H29	1.087620
C8	C12	1.479828
C8	C9	1.504508
C9	H30	1.084246
C9	C13	1.475337
C10	H31	1.091303
C10	H33	1.091917
C10	H32	1.087677
C11	H36	1.091869
C11	H35	1.090447
C11	H34	1.090876
C12	C14	1.326320
C12	H37	1.083682
C15	H38	1.095487
C15	C17	1.464669
C15	C16	1.512216
C16	C19	1.384959
C16	C18	1.388559
C18	H39	1.083090
C18	C20	1.384902
C19	H40	1.082408
C19	C21	1.387214
C20	C22	1.390974
C21	C22	1.383827
C21	H41	1.081718
C22	H42	1.082267
C23	C25	1.390090
C23	C24	1.387857
C24	H43	1.082078
C24	C26	1.385466
C25	H44	1.082660
C25	C27	1.387061
C26	H45	1.081934
C26	C28	1.387382
C27	H46	1.082032
C27	C28	1.386381
C28	H47	1.081489

Total SCF energy

	Value	Units
Total Energy	-2050.65843659	Eh
Nuclear Repulsion	2778.50996056	Eh
Electronic Energy	-4829.16839716	Eh
One Electron Energy	-8332.16284670	Eh
Two Electron Energy	3502.99444954	Eh
Potential Energy	-4095.19432021	Eh
Kinetic Energy	2044.53588361	Eh
Virial Ratio	2.00299459
Dispersion correction	-0.025947506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.12317	5.79175	-1.33142
y	-40.19639	39.31371	-0.88268
z	13.70801	-12.27822	1.42979
μ [Debye]			5.44924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65843659	Eh
Final Single Point Energy	-2050.6843841
Nuclear Repulsion	2778.50996056	Eh
Dispersion correction	-0.025947506	Eh

Report data

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