Cypermethrin_beta_CONF210_gas

Title:	Cypermethrin_beta_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457049
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_CONF210_gas
Cl	-1.193984	-0.885090	-2.471058
Cl	-3.192320	-2.242582	-4.056862
O	1.371107	-1.946315	0.272493
O	-0.251274	-1.147331	1.588683
O	0.343175	3.664728	0.320371
N	4.669664	-1.635537	0.256710
C	-1.795278	-3.746019	0.737554
C	-2.185843	-2.596685	-0.126582
C	-0.718311	-2.923612	0.053920
C	-2.011168	-3.649310	2.227766
C	-1.966745	-5.145692	0.195699
C	-2.806767	-2.765820	-1.458470
C	0.111716	-1.920293	0.744607
C	-2.444884	-2.058539	-2.521643
C	2.207714	-0.864968	0.667303
C	1.879939	0.374750	-0.129748
C	3.581157	-1.312810	0.428173
C	1.305513	1.461844	0.509449
C	2.084048	0.388215	-1.504614
C	0.948252	2.581766	-0.232956
C	1.709844	1.503655	-2.234486
C	1.146316	2.602918	-1.606047
C	0.627212	4.029359	1.606841
C	1.934910	4.158793	2.058255
C	-0.440688	4.327156	2.438708
C	2.163786	4.584978	3.357055
C	-0.196917	4.763896	3.732196
C	1.102939	4.888909	4.198544
H	-2.502099	-1.704719	0.409188
H	-0.228222	-3.408764	-0.782016
H	-1.282493	-4.260987	2.762327
H	-3.003848	-4.026348	2.479160
H	-1.935069	-2.632316	2.602848
H	-2.980604	-5.505725	0.380825
H	-1.277986	-5.833552	0.687665
H	-1.783042	-5.206930	-0.877384
H	-3.616720	-3.476117	-1.576057
H	2.103898	-0.662830	1.737870
H	1.117244	1.426236	1.574847
H	2.534791	-0.460998	-2.002192
H	1.866496	1.524834	-3.304487
H	0.855808	3.477933	-2.172207
H	2.766464	3.936198	1.401613
H	-1.451717	4.221332	2.067988
H	3.181744	4.687891	3.709006
H	-1.030965	5.000422	4.379497
H	1.289541	5.225145	5.209351

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	1.715894
Cl2	C14	1.717390
O3	C13	1.345227
O3	C15	1.423059
O4	C13	1.200707
O5	C23	1.366981
O5	C20	1.358343
N6	C17	1.148216
C7	C10	1.508871
C7	C11	1.510660
C7	C9	1.517751
C7	C8	1.490047
C8	C12	1.479216
C8	H29	1.087507
C8	C9	1.514303
C9	C13	1.473989
C9	H30	1.083674
C10	H32	1.091224
C10	H31	1.091271
C10	H33	1.086625
C11	H34	1.091698
C11	H36	1.090415
C11	H35	1.090675
C12	C14	1.327231
C12	H37	1.083685
C15	H38	1.094418
C15	C17	1.464272
C15	C16	1.509844
C16	C19	1.389999
C16	C18	1.385753
C18	H39	1.082491
C18	C20	1.390333
C19	H40	1.082551
C19	C21	1.384539
C20	C22	1.387464
C21	H41	1.081615
C21	C22	1.385958
C22	H42	1.081935
C23	C24	1.389461
C23	C25	1.386036
C24	C26	1.385965
C24	H43	1.082686
C25	C27	1.386823
C25	H44	1.082041
C26	H45	1.081988
C26	C28	1.387759
C27	H46	1.081933
C27	C28	1.386627
C28	H47	1.081483

Total SCF energy

	Value	Units
Total Energy	-2050.65931960	Eh
Nuclear Repulsion	2834.14896660	Eh
Electronic Energy	-4884.80828620	Eh
One Electron Energy	-8443.89367417	Eh
Two Electron Energy	3559.08538797	Eh
Potential Energy	-4095.20545507	Eh
Kinetic Energy	2044.54613547	Eh
Virial Ratio	2.00299000
Dispersion correction	-0.025886501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78826	-2.12874	-1.34048
y	-1.98127	1.84110	-0.14018
z	26.92116	-26.45858	0.46258
μ [Debye]			3.62197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6593196	Eh
Final Single Point Energy	-2050.6852061
Nuclear Repulsion	2834.1489666	Eh
Dispersion correction	-0.025886501	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License