Cypermethrin_beta_CONF86_gas

Title:	Cypermethrin_beta_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457146
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_CONF86_gas
Cl	-2.738236	0.687922	-0.650373
Cl	-4.971406	-0.982762	-1.392371
O	1.363726	-1.674181	-0.053135
O	1.601008	-3.737642	-0.876292
O	1.764707	3.191793	1.256537
N	2.806058	-0.906620	-3.011707
C	-1.035886	-2.916723	1.462374
C	-1.435461	-1.977339	0.362525
C	-0.488327	-3.124982	0.064474
C	-0.163434	-2.377500	2.570671
C	-2.010087	-3.964638	1.947012
C	-2.773741	-1.974488	-0.240646
C	0.918626	-2.912349	-0.340038
C	-3.401140	-0.896717	-0.697370
C	2.685347	-1.343695	-0.433434
C	3.088477	-0.089750	0.303429
C	2.741515	-1.117555	-1.884305
C	2.189494	0.965844	0.412061
C	4.360690	0.005087	0.841288
C	2.579470	2.124669	1.068152
C	4.737770	1.170334	1.496002
C	3.857711	2.228070	1.611529
C	0.634489	3.352697	0.499943
C	-0.573898	3.489229	1.163174
C	0.699185	3.440557	-0.884414
C	-1.728496	3.728637	0.432670
C	-0.463597	3.664449	-1.603692
C	-1.679022	3.812977	-0.950462
H	-0.966087	-1.003198	0.417019
H	-0.909308	-3.976432	-0.458095
H	0.473939	-3.164216	2.978394
H	-0.793140	-2.011406	3.383226
H	0.474276	-1.554495	2.257912
H	-1.476623	-4.767409	2.457687
H	-2.583100	-4.422788	1.141812
H	-2.718690	-3.531205	2.654495
H	-3.298039	-2.916947	-0.337777
H	3.375886	-2.158987	-0.195873
H	1.196747	0.882990	-0.011388
H	5.056720	-0.819003	0.752509
H	5.729332	1.253085	1.919782
H	4.145584	3.137599	2.121693
H	-0.603440	3.418514	2.242283
H	1.647487	3.338618	-1.396321
H	-2.671822	3.841445	0.949603
H	-0.415840	3.728827	-2.682318
H	-2.581956	3.993851	-1.517347

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	1.718351
Cl2	C14	1.719350
O3	C15	1.414401
O3	C13	1.346658
O4	C13	1.197632
O5	C20	1.355759
O5	C23	1.369568
N6	C17	1.148780
C7	C10	1.510052
C7	C11	1.510651
C7	C8	1.500590
C7	C9	1.515690
C8	H29	1.082697
C8	C9	1.517558
C8	C12	1.467929
C9	H30	1.084099
C9	C13	1.479310
C10	H33	1.087120
C10	H31	1.091515
C10	H32	1.091238
C11	H35	1.089308
C11	H34	1.090786
C11	H36	1.091107
C12	H37	1.082844
C12	C14	1.328088
C15	H38	1.094523
C15	C17	1.469463
C15	C16	1.509258
C16	C19	1.384490
C16	C18	1.390773
C18	C20	1.387592
C18	H39	1.082460
C19	C21	1.388755
C19	H40	1.082342
C20	C22	1.392785
C21	H41	1.081495
C21	C22	1.380817
C22	H42	1.081842
C23	C25	1.388650
C23	C24	1.385177
C24	C26	1.387101
C24	H43	1.081827
C25	H44	1.082459
C25	C27	1.385478
C26	H45	1.081577
C26	C28	1.386584
C27	C28	1.387814
C27	H46	1.081600
C28	H47	1.081371

Total SCF energy

	Value	Units
Total Energy	-2050.65802048	Eh
Nuclear Repulsion	2887.67515734	Eh
Electronic Energy	-4938.33317782	Eh
One Electron Energy	-8550.52842483	Eh
Two Electron Energy	3612.19524701	Eh
Potential Energy	-4095.19647324	Eh
Kinetic Energy	2044.53845276	Eh
Virial Ratio	2.00299313
Dispersion correction	-0.026606012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.40632	-13.75385	-0.34753
y	-5.88575	5.97290	0.08715
z	18.59784	-16.64410	1.95374
μ [Debye]			5.04884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65802048	Eh
Final Single Point Energy	-2050.68462649
Nuclear Repulsion	2887.67515734	Eh
Dispersion correction	-0.026606012	Eh

Report data

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