Cypermethrin_beta_CONF261_gas

Title:	Cypermethrin_beta_CONF261_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457072
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_CONF261_gas
Cl	-3.749322	-1.226724	-2.028187
Cl	-4.810736	-3.880922	-1.637972
O	1.175377	-1.191138	-0.654221
O	2.144322	-2.935341	0.359101
O	2.409046	3.509044	1.605161
N	2.116779	0.663388	-3.219089
C	-1.114543	-1.835652	1.344274
C	-1.473056	-2.136305	-0.084261
C	-0.205102	-2.711381	0.505190
C	-0.723991	-0.419177	1.691016
C	-1.849046	-2.532456	2.464652
C	-2.570337	-3.048537	-0.439885
C	1.155660	-2.315720	0.080804
C	-3.572150	-2.751913	-1.258784
C	2.456116	-0.666487	-0.996816
C	2.989756	0.216373	0.104428
C	2.255542	0.074788	-2.242941
C	2.429688	1.472973	0.307980
C	3.997041	-0.251159	0.934105
C	2.883160	2.261831	1.355010
C	4.451253	0.554302	1.969422
C	3.898231	1.802125	2.188300
C	1.170102	3.861087	1.138471
C	1.075262	4.915192	0.245670
C	0.032461	3.200478	1.582592
C	-0.175115	5.313949	-0.204989
C	-1.209381	3.599705	1.115777
C	-1.318200	4.655484	0.221347
H	-1.333735	-1.305422	-0.765450
H	-0.229970	-3.761976	0.773761
H	0.022345	-0.404447	2.488080
H	-1.603048	0.120755	2.047549
H	-0.323204	0.136372	0.847271
H	-2.793790	-2.028528	2.674251
H	-1.251037	-2.514581	3.376902
H	-2.074188	-3.575244	2.244845
H	-2.571954	-4.043636	-0.012085
H	3.160276	-1.479412	-1.196442
H	1.657357	1.839073	-0.358101
H	4.417410	-1.235762	0.781406
H	5.239932	0.200382	2.619484
H	4.247469	2.430987	2.996543
H	1.973560	5.417491	-0.087953
H	0.119002	2.384945	2.289571
H	-0.251668	6.138298	-0.901246
H	-2.097434	3.084460	1.457330
H	-2.290141	4.964410	-0.138278

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	1.717432
Cl2	C14	1.718296
O3	C13	1.343628
O3	C15	1.425806
O4	C13	1.199513
O5	C20	1.357534
O5	C23	1.369933
N6	C17	1.148290
C7	C10	1.509689
C7	C9	1.515931
C7	C11	1.510059
C7	C8	1.503209
C8	C9	1.511910
C8	C12	1.470599
C8	H29	1.083418
C9	H30	1.084665
C9	C13	1.479299
C10	H31	1.092037
C10	H33	1.086817
C10	H32	1.091505
C11	H35	1.090933
C11	H34	1.091062
C11	H36	1.089225
C12	H37	1.083161
C12	C14	1.327483
C15	C16	1.508957
C15	C17	1.463744
C15	H38	1.093864
C16	C19	1.386208
C16	C18	1.390738
C18	C20	1.387157
C18	H39	1.083600
C19	H40	1.081420
C19	C21	1.388149
C20	C22	1.391428
C21	H41	1.081598
C21	C22	1.382318
C22	H42	1.081985
C23	C24	1.384639
C23	C25	1.388479
C24	H43	1.081919
C24	C26	1.387639
C25	H44	1.082775
C25	C27	1.385449
C26	C28	1.386356
C26	H45	1.081751
C27	C28	1.387990
C27	H46	1.082023
C28	H47	1.081404

Total SCF energy

	Value	Units
Total Energy	-2050.65846431	Eh
Nuclear Repulsion	2821.15842109	Eh
Electronic Energy	-4871.81688539	Eh
One Electron Energy	-8417.34239623	Eh
Two Electron Energy	3545.52551084	Eh
Potential Energy	-4095.19740228	Eh
Kinetic Energy	2044.53893797	Eh
Virial Ratio	2.00299311
Dispersion correction	-0.026746362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.46280	-15.71167	-0.24887
y	13.40793	-13.40459	0.00334
z	24.33019	-22.71003	1.62015
μ [Debye]			4.16641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65846431	Eh
Final Single Point Energy	-2050.68521067
Nuclear Repulsion	2821.15842109	Eh
Dispersion correction	-0.026746362	Eh

Report data

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