Cypermethrin_theta_CONF291_gas

Title:	Cypermethrin_theta_CONF291_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421608
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_CONF291_gas
Cl	1.389951	-3.685189	-2.640213
Cl	3.519004	-5.519733	-1.981511
O	-0.334763	-0.448106	-0.685701
O	-1.730636	-2.125400	-0.191786
O	-1.461637	3.903477	2.215336
N	-0.504179	1.961855	-2.956196
C	0.662654	-3.065537	1.608023
C	0.614448	-3.850663	0.341245
C	0.606478	-2.341963	0.270513
C	-0.533882	-3.085840	2.526696
C	1.978359	-2.952790	2.340848
C	1.783113	-4.607645	-0.158288
C	-0.618796	-1.671215	-0.204667
C	2.178649	-4.602855	-1.424140
C	-1.439030	0.321557	-1.150362
C	-2.100330	1.077255	-0.024020
C	-0.897758	1.234035	-2.160048
C	-1.445753	2.159266	0.551968
C	-3.337545	0.667505	0.449685
C	-2.049530	2.848515	1.593612
C	-3.924310	1.355979	1.501493
C	-3.291746	2.446354	2.071358
C	-0.625843	4.730173	1.513419
C	0.585677	5.064542	2.097243
C	-0.990529	5.262045	0.282922
C	1.438217	5.942620	1.444348
C	-0.123740	6.127812	-0.364195
C	1.091491	6.471691	0.210777
H	-0.347130	-4.306755	0.118163
H	1.529683	-1.861798	-0.031761
H	-1.472594	-3.234979	1.999825
H	-0.607633	-2.152820	3.087671
H	-0.425488	-3.896647	3.249149
H	2.121684	-3.806879	3.005652
H	1.996978	-2.051656	2.954907
H	2.833311	-2.910044	1.665839
H	2.334136	-5.230456	0.536838
H	-2.173742	-0.322976	-1.642490
H	-0.477424	2.471819	0.179336
H	-3.834321	-0.186112	0.009219
H	-4.890193	1.045199	1.876164
H	-3.751485	2.994082	2.883344
H	0.850541	4.642560	3.057620
H	-1.939425	5.003075	-0.168973
H	2.382910	6.205221	1.901571
H	-0.404221	6.536767	-1.325538
H	1.762289	7.148640	-0.300241

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	1.715514
Cl2	C14	1.716939
O3	C15	1.423972
O3	C13	1.344643
O4	C13	1.201099
O5	C20	1.358346
O5	C23	1.369184
N6	C17	1.148250
C7	C9	1.521725
C7	C8	1.491132
C7	C11	1.510240
C7	C10	1.508665
C8	C9	1.510378
C8	C12	1.479301
C8	H29	1.087390
C9	H30	1.083621
C9	C13	1.475464
C10	H33	1.091373
C10	H31	1.086745
C10	H32	1.091173
C11	H34	1.091776
C11	H36	1.090141
C11	H35	1.090623
C12	C14	1.326218
C12	H37	1.083845
C15	C17	1.464601
C15	C16	1.508988
C15	H38	1.094264
C16	C19	1.386720
C16	C18	1.389597
C18	H39	1.083607
C18	C20	1.387311
C19	H40	1.081415
C19	C21	1.387296
C20	C22	1.390351
C21	C22	1.383402
C21	H41	1.081616
C22	H42	1.081983
C23	C25	1.389247
C23	C24	1.385797
C24	C26	1.387126
C24	H43	1.081918
C25	H44	1.082441
C25	C27	1.385509
C26	C28	1.386302
C26	H45	1.081877
C27	C28	1.387671
C27	H46	1.081709
C28	H47	1.081374

Total SCF energy

	Value	Units
Total Energy	-2050.66021455	Eh
Nuclear Repulsion	2746.37149895	Eh
Electronic Energy	-4797.03171350	Eh
One Electron Energy	-8268.39036736	Eh
Two Electron Energy	3471.35865385	Eh
Potential Energy	-4095.20204580	Eh
Kinetic Energy	2044.54183125	Eh
Virial Ratio	2.00299254
Dispersion correction	-0.024365522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.16928	10.11348	-0.05580
y	19.44052	-19.86862	-0.42810
z	27.86136	-26.30537	1.55599
μ [Debye]			4.10443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66021455	Eh
Final Single Point Energy	-2050.68458007
Nuclear Repulsion	2746.37149895	Eh
Dispersion correction	-0.024365522	Eh

Report data

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