Cypermethrin_zeta_CONF56_gas

Title:	Cypermethrin_zeta_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421167
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_zeta_CONF56_gas
Cl	-2.083480	-0.008018	-0.835034
Cl	-4.264253	0.892783	0.822611
O	2.065572	2.095605	-0.347462
O	2.319439	2.284610	1.864870
O	0.156765	-2.535459	-1.067073
N	4.071838	1.270123	-2.842034
C	-0.211466	4.121702	-0.127857
C	-0.744847	2.723231	-0.088471
C	0.347798	3.148111	0.886600
C	0.578517	4.549749	-1.342457
C	-1.027477	5.252615	0.455416
C	-2.070732	2.369618	0.431866
C	1.669556	2.487839	0.878748
C	-2.713343	1.237711	0.167485
C	3.158621	1.188337	-0.395929
C	2.709882	-0.204070	-0.024867
C	3.658070	1.242784	-1.771187
C	1.640471	-0.772649	-0.702628
C	3.321741	-0.881993	1.017297
C	1.183913	-2.029342	-0.337680
C	2.867295	-2.145405	1.363694
C	1.802487	-2.726537	0.696062
C	-0.711491	-3.432236	-0.506747
C	-0.984263	-4.591491	-1.215632
C	-1.352030	-3.168954	0.697221
C	-1.911963	-5.494070	-0.716603
C	-2.269211	-4.083954	1.189021
C	-2.553508	-5.247359	0.487220
H	-0.396424	2.090760	-0.895723
H	0.024999	3.328166	1.905553
H	1.337085	5.285605	-1.070930
H	-0.093585	5.020944	-2.061425
H	1.074055	3.727499	-1.850300
H	-1.787973	5.582987	-0.253935
H	-0.383494	6.105444	0.673566
H	-1.530089	4.987483	1.385169
H	-2.571612	3.066553	1.092095
H	3.964662	1.512211	0.269864
H	1.152419	-0.252128	-1.517627
H	4.136588	-0.425139	1.562813
H	3.343322	-2.685491	2.170760
H	1.459074	-3.713068	0.978037
H	-0.478808	-4.775042	-2.154617
H	-1.145871	-2.254726	1.238850
H	-2.128988	-6.396282	-1.273194
H	-2.772987	-3.877963	2.124106
H	-3.275361	-5.953563	0.874662

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	1.718608
Cl2	C14	1.718571
O3	C15	1.421352
O3	C13	1.346947
O4	C13	1.198368
O5	C20	1.357646
O5	C23	1.368226
N6	C17	1.148331
C7	C8	1.497253
C7	C11	1.511637
C7	C9	1.513201
C7	C10	1.510811
C8	C12	1.467571
C8	H29	1.083085
C8	C9	1.524847
C9	C13	1.477520
C9	H30	1.083921
C10	H32	1.091174
C10	H31	1.091163
C10	H33	1.086074
C11	H36	1.089658
C11	H35	1.090697
C11	H34	1.091182
C12	H37	1.082821
C12	C14	1.328179
C15	C17	1.464154
C15	H38	1.094476
C15	C16	1.509255
C16	C18	1.387906
C16	C19	1.385661
C18	C20	1.385969
C18	H39	1.083218
C19	H40	1.081794
C19	C21	1.386622
C20	C22	1.391883
C21	C22	1.384653
C21	H41	1.081504
C22	H42	1.081982
C23	C24	1.385927
C23	C25	1.388937
C24	H43	1.082067
C24	C26	1.387194
C25	C27	1.385754
C25	H44	1.082440
C26	C28	1.386231
C26	H45	1.082072
C27	C28	1.388114
C27	H46	1.081946
C28	H47	1.081622

Total SCF energy

	Value	Units
Total Energy	-2050.65717227	Eh
Nuclear Repulsion	2895.15839502	Eh
Electronic Energy	-4945.81556730	Eh
One Electron Energy	-8565.66685663	Eh
Two Electron Energy	3619.85128933	Eh
Potential Energy	-4095.19791523	Eh
Kinetic Energy	2044.54074296	Eh
Virial Ratio	2.00299159
Dispersion correction	-0.027228779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.22327	-10.10099	-0.87772
y	8.15698	-8.04297	0.11402
z	3.63980	-2.55175	1.08805
μ [Debye]			3.56508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65717227	Eh
Final Single Point Energy	-2050.68440105
Nuclear Repulsion	2895.15839502	Eh
Dispersion correction	-0.027228779	Eh

Report data

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