Cypermethrin_beta_CONF5_gas

Title:	Cypermethrin_beta_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457122
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_CONF5_gas
Cl	-3.955155	-0.316169	1.732164
Cl	-4.850325	0.500606	-0.886834
O	1.935106	-1.780193	-0.868586
O	1.257784	-1.753891	1.266427
O	1.883243	3.219498	-0.420778
N	4.843009	-2.364705	-2.350495
C	-1.321496	-3.090207	0.077513
C	-1.558129	-1.618239	0.238530
C	-0.328375	-2.098697	-0.500045
C	-0.990598	-3.897998	1.307531
C	-2.143728	-3.855851	-0.931373
C	-2.610158	-0.913152	-0.512364
C	0.999747	-1.866330	0.101386
C	-3.665666	-0.330261	0.038447
C	3.258923	-1.507272	-0.457608
C	3.512451	-0.037016	-0.186695
C	4.125989	-1.988387	-1.536280
C	2.555876	0.918098	-0.477692
C	4.730935	0.336867	0.366656
C	2.803216	2.250753	-0.167507
C	4.983150	1.672420	0.626694
C	4.018475	2.636040	0.374303
C	0.566999	2.992276	-0.125222
C	0.170475	2.292306	1.008785
C	-0.377148	3.537215	-0.982796
C	-1.181803	2.146896	1.275864
C	-1.726158	3.389603	-0.697231
C	-2.135270	2.693331	0.429622
H	-1.362791	-1.235713	1.234665
H	-0.346457	-2.010331	-1.580786
H	-0.375610	-4.762316	1.050374
H	-1.914216	-4.271913	1.751822
H	-0.464935	-3.324964	2.066355
H	-2.331895	-3.293228	-1.845050
H	-3.112123	-4.123039	-0.505937
H	-1.635642	-4.779019	-1.213138
H	-2.528459	-0.853377	-1.590595
H	3.503726	-2.077551	0.446055
H	1.614068	0.648233	-0.936244
H	5.483598	-0.409380	0.589959
H	5.933579	1.966857	1.050614
H	4.199259	3.678752	0.598271
H	0.903519	1.867247	1.682324
H	-0.050298	4.079020	-1.860584
H	-1.490818	1.603976	2.159279
H	-2.461028	3.818818	-1.365245
H	-3.187806	2.581989	0.650044

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	1.718336
Cl2	C14	1.717528
O3	C15	1.412756
O3	C13	1.350245
O4	C13	1.198560
O5	C20	1.359766
O5	C23	1.368021
N6	C17	1.148337
C7	C8	1.499537
C7	C11	1.510009
C7	C10	1.508298
C7	C9	1.517549
C8	C12	1.472330
C8	H29	1.084789
C8	C9	1.512821
C9	H30	1.084498
C9	C13	1.476354
C10	H33	1.086510
C10	H31	1.091506
C10	H32	1.090998
C11	H36	1.090771
C11	H34	1.089384
C11	H35	1.090951
C12	C14	1.325614
C12	H37	1.082973
C15	C16	1.516352
C15	C17	1.465199
C15	H38	1.096245
C16	C19	1.389492
C16	C18	1.382736
C18	H39	1.081711
C18	C20	1.390454
C19	H40	1.083167
C19	C21	1.383811
C20	C22	1.385229
C21	C22	1.386673
C21	H41	1.081534
C22	H42	1.081708
C23	C24	1.390382
C23	C25	1.387013
C24	H43	1.082443
C24	C26	1.386049
C25	C27	1.386782
C25	H44	1.082079
C26	C28	1.387017
C26	H45	1.081977
C27	H46	1.081897
C27	C28	1.386350
C28	H47	1.081117

Total SCF energy

	Value	Units
Total Energy	-2050.65979839	Eh
Nuclear Repulsion	2904.17441150	Eh
Electronic Energy	-4954.83420989	Eh
One Electron Energy	-8583.33923191	Eh
Two Electron Energy	3628.50502202	Eh
Potential Energy	-4095.19451080	Eh
Kinetic Energy	2044.53471241	Eh
Virial Ratio	2.00299583
Dispersion correction	-0.028862547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.21275	-13.04368	-0.83092
y	-10.53823	10.36669	-0.17155
z	1.44029	-0.90561	0.53468
μ [Debye]			2.54908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65979839	Eh
Final Single Point Energy	-2050.68866094
Nuclear Repulsion	2904.1744115	Eh
Dispersion correction	-0.028862547	Eh

Report data

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