Cypermethrin_beta_CONF44_gas

Title:	Cypermethrin_beta_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457118
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_beta_CONF44_gas
Cl	-1.820156	0.515593	-0.281300
Cl	-4.572033	0.012571	-0.995721
O	1.577561	-2.030043	-0.707540
O	1.120000	-2.075889	1.482686
O	1.443536	3.032529	-0.869714
N	4.308049	-2.067491	-2.568323
C	-1.341170	-3.784484	0.523452
C	-1.778959	-2.379477	0.757102
C	-0.574608	-2.638897	-0.120068
C	-0.752333	-4.562737	1.674125
C	-2.126851	-4.642253	-0.439545
C	-3.015154	-1.838225	0.150522
C	0.760754	-2.225887	0.348322
C	-3.117936	-0.602249	-0.319816
C	2.897463	-1.611675	-0.415791
C	2.990196	-0.150429	-0.038331
C	3.670835	-1.872434	-1.633042
C	2.145379	0.781897	-0.624498
C	3.948948	0.256346	0.876471
C	2.270386	2.118158	-0.282909
C	4.075757	1.599322	1.195911
C	3.234384	2.537570	0.622121
C	0.330135	3.437567	-0.194215
C	-0.453459	4.394489	-0.830778
C	-0.039453	2.943327	1.050201
C	-1.604681	4.853827	-0.217774
C	-1.199153	3.417508	1.650340
C	-1.986138	4.369754	1.027381
H	-1.531475	-1.973252	1.734858
H	-0.726060	-2.530999	-1.187723
H	-0.045340	-5.312999	1.316268
H	-1.549728	-5.089172	2.201261
H	-0.237608	-3.932963	2.395069
H	-2.970106	-5.116474	0.066409
H	-1.496615	-5.435967	-0.842585
H	-2.519883	-4.074459	-1.283095
H	-3.894836	-2.468959	0.105096
H	3.325814	-2.218348	0.389850
H	1.390051	0.486095	-1.341836
H	4.599675	-0.472944	1.342278
H	4.828003	1.915294	1.905672
H	3.318044	3.587177	0.871808
H	-0.153664	4.767700	-1.801214
H	0.553800	2.192894	1.555131
H	-2.209915	5.597585	-0.718994
H	-1.485454	3.024040	2.616693
H	-2.888175	4.730426	1.502081

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	1.713268
Cl2	C14	1.717338
O3	C13	1.349212
O3	C15	1.415023
O4	C13	1.199308
O5	C20	1.365319
O5	C23	1.363824
N6	C17	1.148407
C7	C10	1.508793
C7	C8	1.490066
C7	C9	1.521218
C7	C11	1.510108
C8	H29	1.087324
C8	C9	1.512345
C8	C12	1.479551
C9	H30	1.083728
C9	C13	1.474164
C10	H33	1.086884
C10	H32	1.091258
C10	H31	1.091235
C11	H34	1.091766
C11	H35	1.090697
C11	H36	1.090156
C12	C14	1.326431
C12	H37	1.083388
C15	C16	1.512057
C15	C17	1.465537
C15	H38	1.095716
C16	C19	1.386194
C16	C18	1.387998
C18	H39	1.082863
C18	C20	1.384884
C19	H40	1.082721
C19	C21	1.386256
C20	C22	1.387183
C21	C22	1.384721
C21	H41	1.081422
C22	H42	1.082136
C23	C25	1.389043
C23	C24	1.391018
C24	C26	1.382779
C24	H43	1.082086
C25	H44	1.081690
C25	C27	1.389215
C26	C28	1.389333
C26	H45	1.081992
C27	C28	1.383545
C27	H46	1.081954
C28	H47	1.081247

Total SCF energy

	Value	Units
Total Energy	-2050.65773977	Eh
Nuclear Repulsion	2910.30120703	Eh
Electronic Energy	-4960.95894681	Eh
One Electron Energy	-8596.13849180	Eh
Two Electron Energy	3635.17954499	Eh
Potential Energy	-4095.20934321	Eh
Kinetic Energy	2044.55160343	Eh
Virial Ratio	2.00298654
Dispersion correction	-0.027399597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.33249	-6.31871	-0.98621
y	-12.77492	12.37060	-0.40431
z	12.39202	-11.10281	1.28921
μ [Debye]			4.25183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65773977	Eh
Final Single Point Energy	-2050.68513937
Nuclear Repulsion	2910.30120703	Eh
Dispersion correction	-0.027399597	Eh

Report data

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