Cypermethrin_theta_CONF176_gas

Title:	Cypermethrin_theta_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421642
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF176_gas
Cl	2.608286	-5.433359	1.360639
Cl	1.933584	-7.260825	-0.765883
O	-1.565821	-1.058210	-0.626218
O	0.058550	-1.017614	0.912492
O	-0.187176	4.079104	1.477226
N	-4.797532	-0.344556	-0.518128
C	1.746658	-2.111904	-1.503224
C	1.429927	-3.223025	-0.545587
C	0.312236	-2.342460	-1.066763
C	2.530939	-0.932251	-0.980569
C	2.054776	-2.427765	-2.947594
C	1.466010	-4.636071	-0.943799
C	-0.365830	-1.419412	-0.135110
C	1.940312	-5.634573	-0.208579
C	-2.276439	-0.070706	0.111334
C	-1.784696	1.316743	-0.221190
C	-3.685196	-0.236790	-0.253859
C	-1.218389	2.099325	0.771077
C	-1.886702	1.795378	-1.522612
C	-0.758823	3.374336	0.465485
C	-1.412830	3.061289	-1.818145
C	-0.846468	3.857404	-0.833575
C	-0.311551	5.440911	1.508859
C	-1.539933	6.066212	1.333472
C	0.827050	6.184279	1.777930
C	-1.616628	7.446910	1.422425
C	0.733750	7.564613	1.875036
C	-0.483848	8.201918	1.692098
H	1.709734	-3.022352	0.482240
H	-0.335624	-2.768918	-1.824241
H	3.596272	-1.109082	-1.135668
H	2.376245	-0.750949	0.079741
H	2.265149	-0.021153	-1.519356
H	3.096951	-2.730797	-3.058610
H	1.896996	-1.543808	-3.566793
H	1.434095	-3.223138	-3.358142
H	1.070352	-4.902861	-1.915870
H	-2.185619	-0.251542	1.186916
H	-1.120559	1.727567	1.783131
H	-2.337882	1.189358	-2.297804
H	-1.483919	3.440143	-2.828781
H	-0.479088	4.845149	-1.079262
H	-2.429561	5.482437	1.134000
H	1.774244	5.679828	1.915878
H	-2.573219	7.933875	1.286727
H	1.622497	8.143548	2.088286
H	-0.552130	9.278827	1.763488

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	1.717301
Cl2	C14	1.719107
O3	C13	1.345969
O3	C15	1.422717
O4	C13	1.199587
O5	C23	1.367841
O5	C20	1.359080
N6	C17	1.148365
C7	C10	1.509916
C7	C11	1.510268
C7	C9	1.516978
C7	C8	1.500659
C8	C12	1.468528
C8	H29	1.083970
C8	C9	1.515339
C9	H30	1.084141
C9	C13	1.476404
C10	H32	1.086765
C10	H31	1.090990
C10	H33	1.091346
C11	H36	1.089226
C11	H34	1.091000
C11	H35	1.090725
C12	C14	1.327598
C12	H37	1.082887
C15	C17	1.464768
C15	C16	1.509105
C15	H38	1.094453
C16	C18	1.384822
C16	C19	1.390394
C18	C20	1.389331
C18	H39	1.082602
C19	H40	1.082472
C19	C21	1.383628
C20	C22	1.388738
C21	C22	1.387063
C21	H41	1.081651
C22	H42	1.082114
C23	C25	1.386148
C23	C24	1.389491
C24	H43	1.082599
C24	C26	1.385685
C25	H44	1.081978
C25	C27	1.386887
C26	H45	1.081950
C26	C28	1.387786
C27	H46	1.081902
C27	C28	1.386423
C28	H47	1.081431

Total SCF energy

	Value	Units
Total Energy	-2050.66145741	Eh
Nuclear Repulsion	2653.03561335	Eh
Electronic Energy	-4703.69707076	Eh
One Electron Energy	-8081.29176041	Eh
Two Electron Energy	3377.59468965	Eh
Potential Energy	-4095.19309970	Eh
Kinetic Energy	2044.53164229	Eh
Virial Ratio	2.00299815
Dispersion correction	-0.022952670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29392	0.87160	1.16552
y	42.56212	-41.27118	1.29094
z	-11.21546	10.34028	-0.87518
μ [Debye]			4.94894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66145741	Eh
Final Single Point Energy	-2050.68441008
Nuclear Repulsion	2653.03561335	Eh
Dispersion correction	-0.022952670	Eh

Report data

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