Cypermethrin_theta_CONF320_gas

Title:	Cypermethrin_theta_CONF320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457583
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_theta_CONF320_gas
Cl	0.644796	-4.386696	0.959254
Cl	2.301659	-6.324138	-0.397137
O	-1.186651	-0.867234	-0.282503
O	0.659369	-0.119539	0.744087
O	-0.930259	4.727905	-0.209973
N	-4.206569	-1.323645	0.980736
C	2.064440	-1.322906	-1.796271
C	2.196483	-2.257144	-0.641459
C	0.828404	-1.737178	-1.012055
C	2.632190	0.069644	-1.671796
C	2.144007	-1.881614	-3.197396
C	2.510971	-3.690688	-0.827666
C	0.141592	-0.818745	-0.084483
C	1.899698	-4.669999	-0.174871
C	-1.995445	-0.011267	0.519648
C	-2.240923	1.302901	-0.179783
C	-3.235701	-0.749358	0.765564
C	-1.470409	2.402174	0.180587
C	-3.175639	1.398283	-1.200841
C	-1.649986	3.609678	-0.483048
C	-3.338383	2.606860	-1.859766
C	-2.585711	3.712415	-1.506199
C	-0.211064	4.802503	0.953899
C	-0.857540	4.871645	2.180269
C	1.170774	4.850783	0.876050
C	-0.104324	4.984510	3.338001
C	1.913979	4.971657	2.041389
C	1.281372	5.033147	3.273466
H	2.606902	-1.816945	0.264308
H	0.170285	-2.427253	-1.526937
H	2.081913	0.771397	-2.300727
H	3.670537	0.070060	-2.007735
H	2.612639	0.446148	-0.652387
H	1.705485	-2.876581	-3.278324
H	3.182458	-1.947290	-3.528213
H	1.616340	-1.231278	-3.896239
H	3.302410	-3.963851	-1.515708
H	-1.517827	0.166819	1.487649
H	-0.729003	2.304822	0.962990
H	-3.781797	0.544680	-1.475587
H	-4.068267	2.692737	-2.653418
H	-2.716570	4.658851	-2.014054
H	-1.938776	4.840850	2.226503
H	1.655351	4.799519	-0.090057
H	-0.605095	5.038658	4.295480
H	2.993531	5.010827	1.983043
H	1.864236	5.122091	4.180123

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	1.715016
Cl2	C14	1.716727
O3	C13	1.343798
O3	C15	1.424877
O4	C13	1.201462
O5	C23	1.370184
O5	C20	1.357575
N6	C17	1.148342
C7	C9	1.521316
C7	C11	1.510509
C7	C8	1.491250
C7	C10	1.508983
C8	C9	1.509750
C8	H29	1.087489
C8	C12	1.479400
C9	C13	1.474998
C9	H30	1.083710
C10	H33	1.086891
C10	H32	1.091338
C10	H31	1.091245
C11	H36	1.090757
C11	H35	1.091849
C11	H34	1.090326
C12	C14	1.326215
C12	H37	1.083695
C15	H38	1.094011
C15	C17	1.464066
C15	C16	1.508808
C16	C18	1.389949
C16	C19	1.387570
C18	C20	1.389505
C18	H39	1.082273
C19	H40	1.082382
C19	C21	1.386119
C20	C22	1.390314
C21	H41	1.081660
C21	C22	1.383393
C22	H42	1.082027
C23	C24	1.388054
C23	C25	1.384871
C24	H43	1.082662
C24	C26	1.385791
C25	C27	1.387436
C25	H44	1.082038
C26	H45	1.081882
C26	C28	1.388050
C27	H46	1.081837
C27	C28	1.386357
C28	H47	1.081512

Total SCF energy

	Value	Units
Total Energy	-2050.66033606	Eh
Nuclear Repulsion	2766.43333411	Eh
Electronic Energy	-4817.09367017	Eh
One Electron Energy	-8308.38753261	Eh
Two Electron Energy	3491.29386244	Eh
Potential Energy	-4095.20072802	Eh
Kinetic Energy	2044.54039196	Eh
Virial Ratio	2.00299331
Dispersion correction	-0.024376642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.01304	-5.55336	1.45967
y	34.74506	-33.72790	1.01716
z	-10.49727	9.67881	-0.81846
μ [Debye]			4.97773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66033606	Eh
Final Single Point Energy	-2050.6847127
Nuclear Repulsion	2766.43333411	Eh
Dispersion correction	-0.024376642	Eh

Report data

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