Cypermethrin_CONF14_gas

Title:	Cypermethrin_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456615
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_CONF14_gas
Cl	-3.265768	-1.034576	1.620507
Cl	-4.748334	-0.507324	-0.799567
O	1.768048	-1.479427	0.226509
O	2.338350	-1.907320	-1.891203
O	1.216680	3.608681	-0.070172
N	3.437295	-0.997727	3.034076
C	-0.553188	-3.441280	-0.360081
C	-1.001271	-2.010372	-0.262932
C	0.120873	-2.377853	-1.204826
C	0.145497	-4.057710	0.827158
C	-1.413392	-4.427500	-1.113157
C	-2.282920	-1.547007	-0.822208
C	1.513086	-1.911607	-1.023182
C	-3.296306	-1.100001	-0.092258
C	3.053020	-0.920462	0.450200
C	3.149415	0.499149	-0.057480
C	3.253506	-0.968227	1.900810
C	2.099688	1.377690	0.182017
C	4.283873	0.915677	-0.732607
C	2.193033	2.686302	-0.269544
C	4.373460	2.233156	-1.160212
C	3.335563	3.118413	-0.936817
C	-0.063796	3.172019	0.160750
C	-0.622336	3.360620	1.414137
C	-0.792365	2.581233	-0.862833
C	-1.930552	2.955661	1.642034
C	-2.096441	2.178824	-0.622173
C	-2.668363	2.361884	0.629610
H	-0.699244	-1.505042	0.647317
H	-0.128423	-2.424847	-2.259614
H	0.684072	-3.336386	1.435943
H	0.852661	-4.824127	0.504690
H	-0.590596	-4.541341	1.470799
H	-2.213243	-4.801260	-0.472112
H	-0.817816	-5.281930	-1.437750
H	-1.878740	-3.996608	-1.999069
H	-2.415731	-1.552644	-1.897351
H	3.830005	-1.532289	-0.020018
H	1.218953	1.044626	0.716936
H	5.088526	0.220225	-0.932973
H	5.255390	2.568881	-1.689011
H	3.395514	4.143329	-1.278309
H	-0.037655	3.823088	2.198505
H	-0.343285	2.447225	-1.839031
H	-2.370308	3.101264	2.619830
H	-2.672524	1.723941	-1.416902
H	-3.686037	2.044322	0.811197

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	1.714286
Cl2	C14	1.720447
O3	C15	1.419025
O3	C13	1.346667
O4	C13	1.197723
O5	C23	1.372449
O5	C20	1.357865
N6	C17	1.148451
C7	C8	1.502569
C7	C11	1.509869
C7	C9	1.516189
C7	C10	1.509199
C8	C12	1.473133
C8	H29	1.084035
C8	C9	1.510435
C9	C13	1.479404
C9	H30	1.084866
C10	H32	1.091541
C10	H31	1.086734
C10	H33	1.090874
C11	H35	1.090927
C11	H36	1.089521
C11	H34	1.091053
C12	C14	1.326496
C12	H37	1.083330
C15	C17	1.465178
C15	H38	1.095054
C15	C16	1.510737
C16	C18	1.389647
C16	C19	1.384300
C18	C20	1.387475
C18	H39	1.082942
C19	H40	1.082251
C19	C21	1.388028
C20	C22	1.391886
C21	H41	1.081730
C21	C22	1.382322
C22	H42	1.081972
C23	C25	1.388367
C23	C24	1.385105
C24	C26	1.388293
C24	H43	1.082110
C25	C27	1.385808
C25	H44	1.082864
C26	C28	1.386340
C26	H45	1.081975
C27	C28	1.388368
C27	H46	1.081843
C28	H47	1.081425

Total SCF energy

	Value	Units
Total Energy	-2050.65792587	Eh
Nuclear Repulsion	2926.67563073	Eh
Electronic Energy	-4977.33355660	Eh
One Electron Energy	-8628.47082183	Eh
Two Electron Energy	3651.13726523	Eh
Potential Energy	-4095.19215987	Eh
Kinetic Energy	2044.53423401	Eh
Virial Ratio	2.00299515
Dispersion correction	-0.029076276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.85177	-14.46183	-0.61005
y	-9.03740	8.61704	-0.42036
z	-6.05676	5.05246	-1.00430
μ [Debye]			3.17215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65792587	Eh
Final Single Point Energy	-2050.68700214
Nuclear Repulsion	2926.67563073	Eh
Dispersion correction	-0.029076276	Eh

Report data

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