Cypermethrin_theta_CONF2_gas

Title:	Cypermethrin_theta_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457546
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_theta_CONF2_gas
Cl	1.929730	0.063937	-2.104518
Cl	4.511637	-0.124807	-0.831814
O	-1.722441	-1.630697	-0.097972
O	-1.824136	-1.409210	2.125637
O	-0.773610	3.280597	-0.160082
N	-3.887943	-1.803834	-2.578804
C	0.697440	-3.460465	0.557830
C	1.068688	-2.165281	-0.097396
C	0.205714	-2.155684	1.152622
C	-0.244323	-4.384531	-0.177583
C	1.718015	-4.207734	1.383287
C	2.428619	-1.611003	-0.060237
C	-1.202038	-1.702441	1.145276
C	2.885851	-0.678758	-0.887183
C	-3.021706	-1.087368	-0.219788
C	-3.037204	0.420812	-0.077257
C	-3.491873	-1.491571	-1.547117
C	-1.874627	1.152530	-0.245331
C	-4.232380	1.059444	0.224304
C	-1.900330	2.527623	-0.047419
C	-4.255409	2.437251	0.360799
C	-3.089588	3.177671	0.242727
C	0.391574	2.833094	0.399514
C	1.569063	3.157767	-0.256784
C	0.422696	2.122781	1.594220
C	2.783703	2.766992	0.282701
C	1.646042	1.731869	2.117065
C	2.829546	2.047319	1.467261
H	0.529458	-1.958701	-1.013790
H	0.695525	-1.870787	2.076588
H	-0.842072	-4.967556	0.525172
H	0.331237	-5.087321	-0.781821
H	-0.923459	-3.863894	-0.848064
H	2.338332	-3.553389	1.994923
H	2.378687	-4.791905	0.740695
H	1.217808	-4.899184	2.062444
H	3.125172	-1.986487	0.678482
H	-3.695834	-1.522941	0.526386
H	-0.942172	0.670976	-0.511871
H	-5.141458	0.486097	0.356658
H	-5.185174	2.939443	0.591137
H	-3.093560	4.250324	0.382569
H	1.526847	3.709688	-1.186216
H	-0.491724	1.871986	2.116352
H	3.699301	3.014437	-0.236894
H	1.667283	1.180620	3.048157
H	3.779607	1.734597	1.877938

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	1.716877
Cl2	C14	1.718461
O3	C13	1.349679
O3	C15	1.413554
O4	C13	1.197538
O5	C20	1.359839
O5	C23	1.367867
N6	C17	1.148372
C7	C8	1.498215
C7	C11	1.510418
C7	C9	1.515924
C7	C10	1.510512
C8	C12	1.469019
C8	H29	1.083154
C8	C9	1.519000
C9	C13	1.478935
C9	H30	1.083879
C10	H32	1.091003
C10	H33	1.087122
C10	H31	1.091369
C11	H34	1.089522
C11	H35	1.091177
C11	H36	1.090672
C12	H37	1.082534
C12	C14	1.327397
C15	C16	1.514979
C15	C17	1.465005
C15	H38	1.095878
C16	C18	1.383924
C16	C19	1.388249
C18	H39	1.082779
C18	C20	1.389500
C19	C21	1.384743
C19	H40	1.082898
C20	C22	1.386031
C21	C22	1.386110
C21	H41	1.081534
C22	H42	1.081738
C23	C25	1.390265
C23	C24	1.386586
C24	H43	1.081778
C24	C26	1.385316
C25	C27	1.386634
C25	H44	1.082443
C26	H45	1.081447
C26	C28	1.386800
C27	H46	1.082247
C27	C28	1.386519
C28	H47	1.081234

Total SCF energy

	Value	Units
Total Energy	-2050.65627581	Eh
Nuclear Repulsion	2991.86898557	Eh
Electronic Energy	-5042.52526138	Eh
One Electron Energy	-8758.96790240	Eh
Two Electron Energy	3716.44264102	Eh
Potential Energy	-4095.19888892	Eh
Kinetic Energy	2044.54261311	Eh
Virial Ratio	2.00299023
Dispersion correction	-0.031106778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.30104	9.00382	0.70279
y	-13.35596	12.90024	-0.45572
z	15.95277	-14.79335	1.15942
μ [Debye]			3.63560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65627581	Eh
Final Single Point Energy	-2050.68738259
Nuclear Repulsion	2991.86898557	Eh
Dispersion correction	-0.031106778	Eh

Report data

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