Cypermethrin_beta_CONF82_gas

Title:	Cypermethrin_beta_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457143
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_CONF82_gas
Cl	-4.137554	-0.272785	-1.370937
Cl	-4.305930	-2.281884	-3.432920
O	1.686728	-1.790002	0.228573
O	0.146491	-0.611530	1.345022
O	1.917683	3.964988	0.339862
N	4.957688	-2.139698	0.349493
C	-1.578427	-3.192193	0.914775
C	-1.958694	-2.160967	-0.105150
C	-0.499151	-2.538364	0.075229
C	-1.750730	-2.834607	2.371299
C	-1.829533	-4.655803	0.637348
C	-2.635459	-2.508000	-1.360682
C	0.430543	-1.533586	0.630212
C	-3.566081	-1.779364	-1.964952
C	2.692362	-0.876415	0.659486
C	2.659295	0.407917	-0.132348
C	3.957043	-1.591621	0.479968
C	2.317931	1.586581	0.512881
C	2.924674	0.395925	-1.495132
C	2.224764	2.765586	-0.216284
C	2.842787	1.580372	-2.208734
C	2.488526	2.762171	-1.580081
C	1.198784	4.041969	1.501151
C	1.645772	4.936332	2.461762
C	0.035327	3.309586	1.702677
C	0.919790	5.102534	3.631185
C	-0.672818	3.476482	2.882395
C	-0.237377	4.370623	3.849606
H	-2.217917	-1.194266	0.310886
H	-0.064124	-3.172103	-0.689134
H	-1.025593	-3.366205	2.989784
H	-2.746522	-3.134154	2.701219
H	-1.642501	-1.771236	2.565394
H	-1.196718	-5.272549	1.276764
H	-1.619923	-4.943619	-0.392182
H	-2.868279	-4.913679	0.848762
H	-2.362104	-3.435123	-1.848752
H	2.577969	-0.657661	1.726129
H	2.107591	1.575907	1.574204
H	3.199138	-0.523782	-1.995847
H	3.050945	1.585316	-3.270057
H	2.417661	3.687001	-2.137090
H	2.552118	5.500261	2.284972
H	-0.314450	2.609659	0.954772
H	1.267854	5.804022	4.377758
H	-1.575669	2.901980	3.040682
H	-0.798367	4.497018	4.765583

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	1.717328
Cl2	C14	1.718963
O3	C13	1.343527
O3	C15	1.425352
O4	C13	1.200761
O5	C20	1.357263
O5	C23	1.367967
N6	C17	1.148348
C7	C10	1.509642
C7	C9	1.515641
C7	C11	1.510687
C7	C8	1.499426
C8	C12	1.467925
C8	H29	1.083879
C8	C9	1.518299
C9	H30	1.084032
C9	C13	1.477131
C10	H32	1.090952
C10	H31	1.091304
C10	H33	1.086344
C11	H36	1.090958
C11	H35	1.089361
C11	H34	1.090726
C12	C14	1.327445
C12	H37	1.082817
C15	C17	1.463955
C15	H38	1.094836
C15	C16	1.509173
C16	C19	1.388434
C16	C18	1.386398
C18	C20	1.389394
C18	H39	1.082018
C19	C21	1.385225
C19	H40	1.082547
C20	C22	1.389073
C21	C22	1.384686
C21	H41	1.081555
C22	H42	1.081939
C23	C25	1.389471
C23	C24	1.386527
C24	H43	1.082004
C24	C26	1.386443
C25	H44	1.082406
C25	C27	1.386022
C26	H45	1.081945
C26	C28	1.386520
C27	C28	1.387297
C27	H46	1.081780
C28	H47	1.081526

Total SCF energy

	Value	Units
Total Energy	-2050.66137326	Eh
Nuclear Repulsion	2761.20689379	Eh
Electronic Energy	-4811.86826706	Eh
One Electron Energy	-8297.67638834	Eh
Two Electron Energy	3485.80812129	Eh
Potential Energy	-4095.19497313	Eh
Kinetic Energy	2044.53359987	Eh
Virial Ratio	2.00299715
Dispersion correction	-0.023630889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.39219	-12.42081	-1.02863
y	-1.73038	1.55875	-0.17163
z	22.79328	-22.36755	0.42574
μ [Debye]			2.86308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66137326	Eh
Final Single Point Energy	-2050.68500415
Nuclear Repulsion	2761.20689379	Eh
Dispersion correction	-0.023630889	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License