Cypermethrin_beta_CONF105_gas

Title:	Cypermethrin_beta_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457013
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_CONF105_gas
Cl	-2.923992	-4.101301	3.135862
Cl	-5.311430	-2.628841	2.460159
O	0.736279	-0.797349	-1.070707
O	1.063754	-2.439080	0.419749
O	1.601225	4.303119	0.440928
N	2.888275	0.357706	-3.317195
C	-1.560923	-3.484405	-1.016731
C	-1.825640	-3.041203	0.393625
C	-1.097908	-2.115765	-0.554357
C	-0.566732	-4.599743	-1.231158
C	-2.686050	-3.498195	-2.022946
C	-3.172391	-2.686472	0.859505
C	0.333299	-1.834216	-0.316195
C	-3.720259	-3.088529	1.999892
C	2.097682	-0.393276	-0.942943
C	2.240933	0.715493	0.069038
C	2.524512	0.026362	-2.279362
C	1.857377	2.009306	-0.262328
C	2.712968	0.422402	1.340053
C	1.972787	3.019719	0.681814
C	2.808972	1.438591	2.279809
C	2.449386	2.734248	1.956709
C	1.664792	4.811563	-0.828710
C	0.561865	5.506931	-1.298006
C	2.808695	4.688495	-1.606918
C	0.607025	6.087179	-2.557202
C	2.834843	5.260495	-2.868589
C	1.737811	5.961122	-3.348989
H	-1.186893	-3.505215	1.136328
H	-1.655824	-1.280549	-0.962720
H	0.209242	-4.630989	-0.470247
H	-0.082902	-4.505075	-2.204990
H	-1.085586	-5.559241	-1.213301
H	-2.284721	-3.470021	-3.036819
H	-3.366476	-2.653610	-1.921547
H	-3.275396	-4.410878	-1.922372
H	-3.781656	-2.047871	0.232108
H	2.719338	-1.243244	-0.646945
H	1.483988	2.229828	-1.255267
H	2.994747	-0.589807	1.597304
H	3.178132	1.220371	3.272724
H	2.534919	3.532124	2.682522
H	-0.319004	5.594815	-0.676003
H	3.670883	4.149789	-1.235224
H	-0.252618	6.633243	-2.922267
H	3.722859	5.158273	-3.477638
H	1.766310	6.406965	-4.333801

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	1.717608
Cl2	C14	1.719007
O3	C15	1.425839
O3	C13	1.344163
O4	C13	1.200433
O5	C20	1.357645
O5	C23	1.369137
N6	C17	1.148569
C7	C8	1.501868
C7	C10	1.509428
C7	C11	1.509493
C7	C9	1.517019
C8	C12	1.468542
C8	C9	1.511522
C8	H29	1.083934
C9	C13	1.477953
C9	H30	1.084258
C10	H33	1.090947
C10	H32	1.091514
C10	H31	1.087243
C11	H34	1.090778
C11	H36	1.091070
C11	H35	1.089305
C12	H37	1.082886
C12	C14	1.327513
C15	C16	1.507977
C15	C17	1.464341
C15	H38	1.093854
C16	C19	1.387155
C16	C18	1.389558
C18	H39	1.083502
C18	C20	1.387681
C19	C21	1.387443
C19	H40	1.081732
C20	C22	1.390682
C21	H41	1.081563
C21	C22	1.382904
C22	H42	1.082001
C23	C25	1.388981
C23	C24	1.385721
C24	H43	1.081916
C24	C26	1.387192
C25	H44	1.082464
C25	C27	1.385526
C26	H45	1.081871
C26	C28	1.386180
C27	H46	1.081648
C27	C28	1.387495
C28	H47	1.081408

Total SCF energy

	Value	Units
Total Energy	-2050.66201329	Eh
Nuclear Repulsion	2685.74229137	Eh
Electronic Energy	-4736.40430466	Eh
One Electron Energy	-8146.91451955	Eh
Two Electron Energy	3410.51021489	Eh
Potential Energy	-4095.19545672	Eh
Kinetic Energy	2044.53344343	Eh
Virial Ratio	2.00299754
Dispersion correction	-0.022970810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.41783	-16.78836	-0.37053
y	10.01671	-9.98551	0.03121
z	-23.53642	23.52849	-0.00793
μ [Debye]			0.94537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66201329	Eh
Final Single Point Energy	-2050.6849841
Nuclear Repulsion	2685.74229137	Eh
Dispersion correction	-0.022970810	Eh

Report data

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