Cypermethrin_CONF91_gas

Title:	Cypermethrin_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456746
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_CONF91_gas
Cl	-1.346376	-6.043806	-1.058776
Cl	-2.749153	-6.666847	1.383802
O	1.218184	-0.623768	1.489846
O	1.386858	-1.702093	-0.462644
O	-0.234567	3.794464	-0.409069
N	3.295103	1.066273	3.436103
C	-1.754855	-1.775265	-0.032771
C	-1.144525	-3.139320	0.123065
C	-0.569580	-1.974208	0.894123
C	-1.579437	-1.069036	-1.355208
C	-3.073850	-1.465723	0.633563
C	-1.819755	-4.216878	0.859567
C	0.765782	-1.458427	0.532944
C	-1.949187	-5.470594	0.443430
C	2.415957	0.072604	1.185390
C	2.186327	1.177451	0.179784
C	2.892085	0.620750	2.457447
C	1.100021	2.026582	0.337258
C	3.061494	1.347365	-0.880649
C	0.884545	3.042420	-0.581195
C	2.846049	2.377926	-1.783241
C	1.760387	3.226112	-1.646616
C	-0.228622	5.116579	-0.758708
C	0.772095	5.978116	-0.327991
C	-1.292351	5.588259	-1.511804
C	0.699981	7.320999	-0.662480
C	-1.356821	6.936243	-1.831266
C	-0.361419	7.806166	-1.413496
H	-0.540791	-3.460876	-0.718002
H	-0.800508	-1.915671	1.952192
H	-0.664289	-1.349396	-1.870854
H	-1.568610	0.013955	-1.218275
H	-2.416653	-1.311747	-2.011286
H	-3.197750	-0.387507	0.743254
H	-3.168537	-1.904618	1.625966
H	-3.902281	-1.836935	0.028161
H	-2.247396	-3.986566	1.827598
H	3.180445	-0.614984	0.808189
H	0.412979	1.910264	1.166366
H	3.899369	0.675190	-1.011404
H	3.521777	2.512891	-2.616879
H	1.593374	4.016259	-2.366761
H	1.595151	5.606417	0.269185
H	-2.064157	4.902440	-1.835454
H	1.477315	7.993395	-0.324659
H	-2.189308	7.304454	-2.416002
H	-0.413267	8.856094	-1.667379

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	1.717142
Cl2	C14	1.719089
O3	C15	1.418551
O3	C13	1.347956
O4	C13	1.198459
O5	C20	1.359268
O5	C23	1.367578
N6	C17	1.148339
C7	C10	1.509427
C7	C11	1.509823
C7	C8	1.502476
C7	C9	1.517757
C8	C12	1.469524
C8	H29	1.084106
C8	C9	1.510820
C9	H30	1.084557
C9	C13	1.476371
C10	H32	1.091667
C10	H31	1.087193
C10	H33	1.090998
C11	H34	1.090841
C11	H36	1.091150
C11	H35	1.089247
C12	H37	1.083053
C12	C14	1.327300
C15	H38	1.095217
C15	C17	1.464681
C15	C16	1.511509
C16	C18	1.387762
C16	C19	1.385390
C18	C20	1.386331
C18	H39	1.083040
C19	H40	1.082105
C19	C21	1.386775
C20	C22	1.391389
C21	C22	1.384467
C21	H41	1.081562
C22	H42	1.082051
C23	C24	1.388956
C23	C25	1.386057
C24	C26	1.385791
C24	H43	1.082682
C25	H44	1.082027
C25	C27	1.386821
C26	C28	1.387798
C26	H45	1.081891
C27	C28	1.386406
C27	H46	1.081910
C28	H47	1.081431

Total SCF energy

	Value	Units
Total Energy	-2050.66085230	Eh
Nuclear Repulsion	2686.99075012	Eh
Electronic Energy	-4737.65160242	Eh
One Electron Energy	-8149.17378809	Eh
Two Electron Energy	3411.52218567	Eh
Potential Energy	-4095.19750856	Eh
Kinetic Energy	2044.53665626	Eh
Virial Ratio	2.00299540
Dispersion correction	-0.023709526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83838	0.09659	-0.74179
y	42.43266	-41.46449	0.96816
z	-9.37939	8.20181	-1.17758
μ [Debye]			4.30930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6608523	Eh
Final Single Point Energy	-2050.68456183
Nuclear Repulsion	2686.99075012	Eh
Dispersion correction	-0.023709526	Eh

Report data

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