Cypermethrin_beta_CONF87_gas

Title:	Cypermethrin_beta_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457147
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_CONF87_gas
Cl	-3.877461	-0.001818	-1.629060
Cl	-4.161987	-2.034413	-3.653739
O	1.631268	-1.842182	0.216645
O	0.110296	-0.652721	1.348107
O	1.952359	3.899932	0.484931
N	4.892841	-2.258082	0.316516
C	-1.701027	-3.150738	0.822282
C	-2.008578	-2.095809	-0.196622
C	-0.569765	-2.532307	0.026708
C	-1.906628	-2.802935	2.276829
C	-1.995119	-4.601667	0.521520
C	-2.653477	-2.397531	-1.479878
C	0.378416	-1.564940	0.614788
C	-3.456947	-1.582282	-2.152659
C	2.654297	-0.958477	0.668503
C	2.640948	0.347198	-0.087800
C	3.905469	-1.691016	0.464965
C	2.322548	1.512848	0.591736
C	2.896881	0.368083	-1.452175
C	2.240867	2.712215	-0.104552
C	2.828164	1.572818	-2.132654
C	2.495450	2.741982	-1.469777
C	1.255549	3.953949	1.660768
C	0.085389	3.232274	1.861969
C	1.732624	4.813433	2.638512
C	-0.598927	3.374169	3.058839
C	1.029994	4.955591	3.825276
C	-0.133396	4.233548	4.043464
H	-2.241353	-1.123297	0.221576
H	-0.136689	-3.173766	-0.732171
H	-1.215922	-3.362095	2.910464
H	-2.920395	-3.076161	2.573662
H	-1.772237	-1.745272	2.485632
H	-3.049002	-4.824105	0.695314
H	-1.406546	-5.246092	1.175721
H	-1.759902	-4.887728	-0.503057
H	-2.462684	-3.361984	-1.933606
H	2.547503	-0.766753	1.741189
H	2.119837	1.476173	1.653903
H	3.152950	-0.541805	-1.979766
H	3.028954	1.603702	-3.194938
H	2.433836	3.682316	-2.001380
H	-0.287588	2.559216	1.100695
H	2.643921	5.369363	2.461834
H	-1.506877	2.807759	3.217008
H	1.401418	5.630051	4.585359
H	-0.675686	4.340529	4.973054

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	1.717223
Cl2	C14	1.718937
O3	C13	1.343510
O3	C15	1.425377
O4	C13	1.200745
O5	C23	1.367865
O5	C20	1.356981
N6	C17	1.148261
C7	C10	1.509618
C7	C9	1.514975
C7	C11	1.510676
C7	C8	1.498542
C8	C12	1.467541
C8	H29	1.083907
C8	C9	1.520062
C9	H30	1.083938
C9	C13	1.476714
C10	H32	1.091094
C10	H31	1.091434
C10	H33	1.086421
C11	H34	1.091033
C11	H36	1.089457
C11	H35	1.090725
C12	C14	1.327716
C12	H37	1.082793
C15	C17	1.464060
C15	H38	1.094906
C15	C16	1.508960
C16	C18	1.386322
C16	C19	1.388329
C18	C20	1.389234
C18	H39	1.081959
C19	H40	1.082506
C19	C21	1.385338
C20	C22	1.389078
C21	C22	1.384575
C21	H41	1.081535
C22	H42	1.081955
C23	C24	1.389450
C23	C25	1.386469
C24	H43	1.082431
C24	C26	1.385973
C25	H44	1.082005
C25	C27	1.386473
C26	C28	1.387349
C26	H45	1.081763
C27	H46	1.081933
C27	C28	1.386517
C28	H47	1.081509

Total SCF energy

	Value	Units
Total Energy	-2050.66117152	Eh
Nuclear Repulsion	2768.11597999	Eh
Electronic Energy	-4818.77715151	Eh
One Electron Energy	-8311.51033804	Eh
Two Electron Energy	3492.73318653	Eh
Potential Energy	-4095.19821257	Eh
Kinetic Energy	2044.53704106	Eh
Virial Ratio	2.00299536
Dispersion correction	-0.023702116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.70142	-10.78503	-1.08360
y	-3.04875	2.87403	-0.17472
z	23.99515	-23.53407	0.46109
μ [Debye]			3.02604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66117152	Eh
Final Single Point Energy	-2050.68487363
Nuclear Repulsion	2768.11597999	Eh
Dispersion correction	-0.023702116	Eh

Report data

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