Cypermethrin_theta_CONF84_gas

Title:	Cypermethrin_theta_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457632
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_CONF84_gas
Cl	0.855532	-6.272035	-1.226518
Cl	3.626204	-5.867661	-1.922755
O	-0.254340	0.002606	-0.856009
O	-1.490770	-1.786299	-0.323702
O	-1.451670	4.235083	2.232149
N	-0.724720	2.453453	-3.023912
C	1.116540	-2.598609	1.232291
C	1.013919	-3.362495	-0.054698
C	0.888754	-1.851858	-0.067058
C	0.002389	-2.760086	2.237307
C	2.467866	-2.401343	1.878023
C	2.179577	-3.990900	-0.688544
C	-0.418006	-1.254302	-0.408784
C	2.206737	-5.211735	-1.208944
C	-1.436499	0.717411	-1.205534
C	-2.049387	1.398338	-0.006500
C	-1.025317	1.685815	-2.224415
C	-1.437736	2.522899	0.534014
C	-3.198706	0.876358	0.567627
C	-2.000445	3.142719	1.640495
C	-3.742522	1.495673	1.683369
C	-3.154845	2.627465	2.218806
C	-0.743840	5.135869	1.482474
C	0.474516	5.568850	1.981046
C	-1.242625	5.644535	0.289903
C	1.197779	6.522499	1.279967
C	-0.503138	6.586285	-0.407064
C	0.716755	7.030007	0.082908
H	0.074200	-3.885504	-0.190750
H	1.742844	-1.292324	-0.431476
H	0.244740	-3.578961	2.916456
H	-0.957166	-2.982634	1.778208
H	-0.112425	-1.855451	2.837119
H	2.755509	-3.291482	2.439526
H	2.433479	-1.563460	2.575507
H	3.261451	-2.192192	1.161874
H	3.101055	-3.424757	-0.743322
H	-2.169296	0.043643	-1.660130
H	-0.537360	2.923210	0.083228
H	-3.661477	-0.008976	0.153531
H	-4.640316	1.096999	2.136066
H	-3.582724	3.121777	3.081047
H	0.845614	5.163214	2.913017
H	-2.196524	5.308457	-0.095658
H	2.147345	6.862685	1.671086
H	-0.887741	6.975955	-1.339926
H	1.287484	7.766624	-0.465766

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	1.717644
Cl2	C14	1.718910
O3	C15	1.424996
O3	C13	1.344104
O4	C13	1.200451
O5	C20	1.358112
O5	C23	1.369106
N6	C17	1.148400
C7	C11	1.510618
C7	C8	1.500131
C7	C10	1.509127
C7	C9	1.515860
C8	H29	1.084030
C8	C12	1.468132
C8	C9	1.515864
C9	H30	1.084135
C9	C13	1.476981
C10	H31	1.091116
C10	H33	1.091477
C10	H32	1.086759
C11	H35	1.090740
C11	H36	1.089216
C11	H34	1.091041
C12	C14	1.327400
C12	H37	1.082885
C15	C16	1.508965
C15	C17	1.464580
C15	H38	1.094355
C16	C19	1.386730
C16	C18	1.389572
C18	C20	1.387486
C18	H39	1.083575
C19	H40	1.081411
C19	C21	1.387144
C20	C22	1.390169
C21	H41	1.081624
C21	C22	1.383116
C22	H42	1.082074
C23	C25	1.389156
C23	C24	1.385799
C24	C26	1.387108
C24	H43	1.082046
C25	H44	1.082372
C25	C27	1.385459
C26	H45	1.081839
C26	C28	1.386326
C27	H46	1.081662
C27	C28	1.387480
C28	H47	1.081378

Total SCF energy

	Value	Units
Total Energy	-2050.66231319	Eh
Nuclear Repulsion	2686.86682526	Eh
Electronic Energy	-4737.52913845	Eh
One Electron Energy	-8149.12508904	Eh
Two Electron Energy	3411.59595059	Eh
Potential Energy	-4095.20158982	Eh
Kinetic Energy	2044.53927664	Eh
Virial Ratio	2.00299482
Dispersion correction	-0.023270520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.58739	6.70558	0.11819
y	30.98983	-30.85237	0.13746
z	21.44560	-20.10566	1.33994
μ [Debye]			3.43688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66231319	Eh
Final Single Point Energy	-2050.68558371
Nuclear Repulsion	2686.86682526	Eh
Dispersion correction	-0.023270520	Eh

Report data

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