Cypermethrin_theta_CONF328_gas

Title:	Cypermethrin_theta_CONF328_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457586
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_CONF328_gas
Cl	-0.140754	-5.075551	0.722724
Cl	1.748509	-6.987667	-0.327078
O	-1.433673	-1.258226	-0.537572
O	0.148756	-0.833279	0.985900
O	-0.822767	4.079713	1.373125
N	-4.720890	-1.022800	-0.600709
C	1.987272	-1.909857	-1.353893
C	1.852677	-2.911910	-0.254844
C	0.608614	-2.303784	-0.847695
C	2.562381	-0.550256	-1.041771
C	2.321023	-2.397852	-2.743274
C	2.146744	-4.346097	-0.468669
C	-0.201603	-1.392345	-0.017011
C	1.354468	-5.334897	-0.076820
C	-2.303382	-0.346093	0.122533
C	-1.997578	1.082002	-0.256973
C	-3.654120	-0.732887	-0.289827
C	-1.528980	1.957863	0.706169
C	-2.144904	1.499146	-1.575424
C	-1.223781	3.268973	0.360118
C	-1.827736	2.802924	-1.910515
C	-1.368942	3.696800	-0.952870
C	-0.059086	5.181969	1.102879
C	-0.530164	6.419204	1.511049
C	1.180165	5.061119	0.487643
C	0.250803	7.547313	1.305477
C	1.946782	6.196639	0.280279
C	1.486991	7.441708	0.686909
H	2.097012	-2.543165	0.738551
H	0.033441	-2.923188	-1.526042
H	3.643981	-0.567959	-1.186334
H	2.369208	-0.230633	-0.020492
H	2.152635	0.205774	-1.713867
H	3.402034	-2.480198	-2.872535
H	1.952556	-1.696743	-3.493177
H	1.885481	-3.373428	-2.960633
H	3.080564	-4.615221	-0.948592
H	-2.236025	-0.465237	1.208568
H	-1.388184	1.633030	1.729024
H	-2.513150	0.817096	-2.331032
H	-1.947497	3.139881	-2.931403
H	-1.137725	4.716233	-1.232153
H	-1.496606	6.490999	1.992324
H	1.543739	4.088007	0.182376
H	-0.114386	8.513348	1.627714
H	2.914515	6.105229	-0.194844
H	2.092445	8.323397	0.526567

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	1.715290
Cl2	C14	1.717424
O3	C13	1.344235
O3	C15	1.422715
O4	C13	1.200474
O5	C23	1.367922
O5	C20	1.358048
N6	C17	1.148345
C7	C9	1.520563
C7	C11	1.509937
C7	C8	1.493364
C7	C10	1.508869
C8	C9	1.506314
C8	H29	1.087431
C8	C12	1.479557
C9	H30	1.083808
C9	C13	1.475537
C10	H31	1.091362
C10	H33	1.091415
C10	H32	1.087421
C11	H35	1.090723
C11	H34	1.091821
C11	H36	1.090271
C12	C14	1.326263
C12	H37	1.083870
C15	C17	1.464289
C15	C16	1.508972
C15	H38	1.094625
C16	C19	1.390693
C16	C18	1.383604
C18	H39	1.082392
C18	C20	1.389931
C19	H40	1.082470
C19	C21	1.383011
C20	C22	1.388541
C21	C22	1.388017
C21	H41	1.081709
C22	H42	1.081991
C23	C24	1.385376
C23	C25	1.388835
C24	H43	1.082031
C24	C26	1.387371
C25	H44	1.082738
C25	C27	1.385679
C26	C28	1.386340
C26	H45	1.081861
C27	C28	1.388147
C27	H46	1.081945
C28	H47	1.081508

Total SCF energy

	Value	Units
Total Energy	-2050.65961571	Eh
Nuclear Repulsion	2720.15398959	Eh
Electronic Energy	-4770.81360530	Eh
One Electron Energy	-8215.69909826	Eh
Two Electron Energy	3444.88549297	Eh
Potential Energy	-4095.20823149	Eh
Kinetic Energy	2044.54861578	Eh
Virial Ratio	2.00298892
Dispersion correction	-0.024237831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.69588	-11.77433	1.92155
y	40.72402	-39.50079	1.22323
z	-11.56898	10.82448	-0.74450
μ [Debye]			6.09128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65961571	Eh
Final Single Point Energy	-2050.68385354
Nuclear Repulsion	2720.15398959	Eh
Dispersion correction	-0.024237831	Eh

Report data

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