Cypermethrin_beta_CONF22_gas

Title:	Cypermethrin_beta_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457052
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_CONF22_gas
Cl	-2.272715	0.093599	2.606711
Cl	-4.698776	0.379818	1.069075
O	1.487790	-1.722163	-1.147523
O	1.310341	-2.447903	0.960748
O	1.722622	3.280115	-0.001994
N	3.977556	-1.184074	-3.258713
C	-1.430805	-3.577138	-0.060032
C	-1.652419	-2.295593	0.679150
C	-0.628770	-2.350401	-0.444874
C	-0.790519	-4.721958	0.686999
C	-2.438646	-4.038893	-1.086425
C	-2.872300	-1.492810	0.518315
C	0.798048	-2.197500	-0.094289
C	-3.228041	-0.482007	1.301262
C	2.853711	-1.414107	-0.911159
C	3.021815	-0.138461	-0.120088
C	3.464347	-1.287176	-2.236557
C	2.260752	0.974184	-0.455224
C	3.938030	-0.084534	0.915905
C	2.416591	2.146517	0.269893
C	4.102723	1.101744	1.616477
C	3.344484	2.214602	1.304385
C	0.507440	3.198573	-0.629263
C	-0.546478	2.497878	-0.057027
C	0.341141	3.881808	-1.822693
C	-1.777766	2.490100	-0.692651
C	-0.898331	3.870548	-2.446319
C	-1.958605	3.174935	-1.886472
H	-1.203705	-2.258514	1.665839
H	-0.912015	-1.887398	-1.382926
H	-1.567137	-5.325103	1.159728
H	-0.105511	-4.394173	1.464208
H	-0.239984	-5.370553	0.003550
H	-3.283964	-4.532434	-0.603940
H	-1.977930	-4.758316	-1.764220
H	-2.828391	-3.228557	-1.702052
H	-3.552942	-1.739172	-0.286805
H	3.352269	-2.237028	-0.388072
H	1.554688	0.927774	-1.275093
H	4.513838	-0.960812	1.183325
H	4.816326	1.153876	2.427564
H	3.458977	3.138357	1.855832
H	-0.412471	1.970870	0.879300
H	1.175260	4.421688	-2.251069
H	-2.605089	1.957099	-0.244170
H	-1.030663	4.406498	-3.376767
H	-2.923794	3.169443	-2.374491

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	1.717023
Cl2	C14	1.720382
O3	C15	1.420038
O3	C13	1.345731
O4	C13	1.199270
O5	C20	1.356672
O5	C23	1.369957
N6	C17	1.148397
C7	C9	1.515337
C7	C10	1.509515
C7	C8	1.495948
C7	C11	1.510776
C8	C9	1.521279
C8	H29	1.084562
C8	C12	1.469162
C9	H30	1.083762
C9	C13	1.477193
C10	H31	1.091051
C10	H32	1.086615
C10	H33	1.091268
C11	H35	1.090520
C11	H36	1.089744
C11	H34	1.091301
C12	H37	1.082675
C12	C14	1.327132
C15	C16	1.510406
C15	H38	1.095162
C15	C17	1.464810
C16	C19	1.384066
C16	C18	1.389069
C18	H39	1.082989
C18	C20	1.387244
C19	C21	1.387509
C19	H40	1.082096
C20	C22	1.391328
C21	H41	1.081577
C21	C22	1.382310
C22	H42	1.081908
C23	C25	1.385186
C23	C24	1.388946
C24	H43	1.082776
C24	C26	1.385694
C25	H44	1.082003
C25	C27	1.387562
C26	H45	1.081521
C26	C28	1.388132
C27	H46	1.081891
C27	C28	1.386177
C28	H47	1.081565

Total SCF energy

	Value	Units
Total Energy	-2050.66106119	Eh
Nuclear Repulsion	2888.56945386	Eh
Electronic Energy	-4939.23051504	Eh
One Electron Energy	-8552.30979326	Eh
Two Electron Energy	3613.07927821	Eh
Potential Energy	-4095.19928757	Eh
Kinetic Energy	2044.53822638	Eh
Virial Ratio	2.00299473
Dispersion correction	-0.026741142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.52388	-7.60907	-1.08519
y	-14.80070	14.11791	-0.68280
z	-9.97354	10.44839	0.47485
μ [Debye]			3.47523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66106119	Eh
Final Single Point Energy	-2050.68780233
Nuclear Repulsion	2888.56945386	Eh
Dispersion correction	-0.026741142	Eh

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