Cypermethrin_beta_CONF37_gas

Title:	Cypermethrin_beta_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457111
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_CONF37_gas
Cl	-1.692566	0.393976	1.234308
Cl	-4.515820	0.085030	1.748719
O	1.149604	-1.674199	-0.798975
O	1.428108	-2.599710	1.217834
O	1.507062	3.337278	0.515241
N	3.150328	-0.849509	-3.298501
C	-1.377357	-3.875195	0.587647
C	-1.539922	-2.692591	1.482487
C	-0.745057	-2.545482	0.208283
C	-0.528452	-5.032221	1.052871
C	-2.542311	-4.294840	-0.277730
C	-2.837137	-1.996420	1.629166
C	0.707131	-2.301951	0.306734
C	-2.991628	-0.681927	1.547069
C	2.517969	-1.299186	-0.802440
C	2.784767	-0.064924	0.026746
C	2.853764	-1.051919	-2.207505
C	1.971203	1.051456	-0.136359
C	3.845648	-0.047768	0.913301
C	2.243576	2.200669	0.591286
C	4.107858	1.109214	1.634740
C	3.318247	2.230669	1.477048
C	0.515886	3.446551	-0.425225
C	-0.799056	3.480750	0.006765
C	0.826177	3.559669	-1.773439
C	-1.818071	3.623875	-0.923735
C	-0.200352	3.698054	-2.694088
C	-1.522956	3.728754	-2.273823
H	-0.932339	-2.710440	2.384468
H	-1.229927	-2.024726	-0.609060
H	-0.075637	-5.546721	0.203850
H	-1.153832	-5.755614	1.578556
H	0.268550	-4.730169	1.727281
H	-3.209862	-4.960748	0.272476
H	-2.189057	-4.836423	-1.156078
H	-3.131828	-3.447116	-0.628006
H	-3.717345	-2.590160	1.846371
H	3.146586	-2.121658	-0.445728
H	1.140082	1.017527	-0.829120
H	4.461805	-0.926990	1.047009
H	4.935796	1.134910	2.330057
H	3.518210	3.134696	2.036750
H	-1.018955	3.401666	1.063044
H	1.858565	3.536710	-2.098335
H	-2.845929	3.646844	-0.587634
H	0.036992	3.783425	-3.745941
H	-2.319549	3.836718	-2.997385

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	1.715502
Cl2	C14	1.718152
O3	C15	1.418827
O3	C13	1.346272
O4	C13	1.199405
O5	C20	1.356509
O5	C23	1.370710
N6	C17	1.148561
C7	C8	1.491884
C7	C10	1.508570
C7	C11	1.510661
C7	C9	1.520479
C8	H29	1.087679
C8	C9	1.508989
C8	C12	1.479505
C9	H30	1.083668
C9	C13	1.475754
C10	H31	1.091141
C10	H32	1.091211
C10	H33	1.086865
C11	H35	1.090686
C11	H36	1.090348
C11	H34	1.091689
C12	C14	1.326084
C12	H37	1.083730
C15	C16	1.510673
C15	C17	1.465642
C15	H38	1.094926
C16	C19	1.382658
C16	C18	1.390969
C18	H39	1.082511
C18	C20	1.387208
C19	H40	1.081924
C19	C21	1.388465
C20	C22	1.392980
C21	H41	1.081484
C21	C22	1.380585
C22	H42	1.081904
C23	C25	1.388077
C23	C24	1.384506
C24	H43	1.081820
C24	C26	1.387338
C25	H44	1.082548
C25	C27	1.385824
C26	C28	1.385940
C26	H45	1.081658
C27	C28	1.388109
C27	H46	1.081672
C28	H47	1.081554

Total SCF energy

	Value	Units
Total Energy	-2050.65927789	Eh
Nuclear Repulsion	2908.49725682	Eh
Electronic Energy	-4959.15653470	Eh
One Electron Energy	-8592.63642747	Eh
Two Electron Energy	3633.47989277	Eh
Potential Energy	-4095.21325010	Eh
Kinetic Energy	2044.55397221	Eh
Virial Ratio	2.00298613
Dispersion correction	-0.027055047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.37968	-7.33425	-0.95457
y	-15.84915	15.17446	-0.67469
z	-5.44941	6.19266	0.74325
μ [Debye]			3.52094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65927789	Eh
Final Single Point Energy	-2050.68633294
Nuclear Repulsion	2908.49725682	Eh
Dispersion correction	-0.027055047	Eh

Report data

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