Cypermethrin_theta_CONF48_gas

Title:	Cypermethrin_theta_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457603
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_theta_CONF48_gas
Cl	0.810695	-4.318567	-1.430697
Cl	3.621629	-4.929544	-1.690820
O	-1.167750	-0.470353	-0.912834
O	-1.217234	-1.610878	1.016928
O	-1.497575	3.987285	1.470845
N	-3.448255	-0.213949	-3.303642
C	1.846313	-0.802556	0.968515
C	1.660224	-2.251891	0.671706
C	0.863145	-1.237273	-0.109974
C	1.346654	-0.261628	2.285372
C	3.084038	-0.100415	0.464117
C	2.694914	-3.055293	-0.016377
C	-0.594202	-1.158016	0.098876
C	2.414111	-3.977690	-0.927287
C	-2.561518	-0.262377	-0.845732
C	-2.941021	1.024131	-0.134963
C	-3.037684	-0.233824	-2.231575
C	-1.972631	1.908991	0.315535
C	-4.288774	1.295237	0.051470
C	-2.366769	3.075342	0.962535
C	-4.666261	2.464475	0.691071
C	-3.714606	3.357906	1.147523
C	-0.155164	3.896852	1.229824
C	0.687170	3.694354	2.312266
C	0.360604	4.068120	-0.048294
C	2.060160	3.672209	2.114118
C	1.733756	4.031774	-0.235601
C	2.587235	3.835783	0.841797
H	1.073568	-2.801967	1.403618
H	1.183091	-1.041218	-1.126957
H	2.136694	-0.338059	3.034616
H	0.480176	-0.798377	2.663804
H	1.081638	0.793350	2.194905
H	3.419845	-0.479120	-0.501729
H	3.906677	-0.218294	1.172592
H	2.893706	0.968235	0.354478
H	3.734942	-2.913529	0.252858
H	-3.049766	-1.102580	-0.339452
H	-0.923037	1.697885	0.164709
H	-5.043126	0.605464	-0.306515
H	-5.715700	2.682860	0.837038
H	-4.003580	4.270057	1.652061
H	0.265232	3.570599	3.301092
H	-0.304628	4.236177	-0.885686
H	2.718343	3.523792	2.959916
H	2.138087	4.168921	-1.229636
H	3.658257	3.820440	0.690402

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	1.714807
Cl2	C14	1.716714
O3	C15	1.410796
O3	C13	1.351072
O4	C13	1.198362
O5	C20	1.358498
O5	C23	1.366871
N6	C17	1.148169
C7	C9	1.522740
C7	C8	1.491072
C7	C10	1.508766
C7	C11	1.509762
C8	C9	1.508578
C8	H29	1.087402
C8	C12	1.479695
C9	H30	1.084001
C9	C13	1.474368
C10	H31	1.091500
C10	H33	1.091511
C10	H32	1.087242
C11	H36	1.090990
C11	H35	1.092047
C11	H34	1.090432
C12	H37	1.083625
C12	C14	1.326433
C15	C17	1.465643
C15	H38	1.095740
C15	C16	1.517998
C16	C19	1.387333
C16	C18	1.386977
C18	H39	1.081185
C18	C20	1.390801
C19	H40	1.083045
C19	C21	1.385173
C20	C22	1.389506
C21	H41	1.081814
C21	C22	1.382828
C22	H42	1.081704
C23	C24	1.386439
C23	C25	1.388861
C24	C26	1.387391
C24	H43	1.082185
C25	H44	1.082590
C25	C27	1.386345
C26	C28	1.386854
C26	H45	1.081946
C27	C28	1.388389
C27	H46	1.081850
C28	H47	1.081778

Total SCF energy

	Value	Units
Total Energy	-2050.65875077	Eh
Nuclear Repulsion	2845.68492405	Eh
Electronic Energy	-4896.34367483	Eh
One Electron Energy	-8466.42938536	Eh
Two Electron Energy	3570.08571053	Eh
Potential Energy	-4095.18354603	Eh
Kinetic Energy	2044.52479526	Eh
Virial Ratio	2.00300019
Dispersion correction	-0.027679357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.14243	-1.85116	1.29128
y	31.93599	-31.05584	0.88015
z	19.47812	-18.11745	1.36066
μ [Debye]			5.26677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65875077	Eh
Final Single Point Energy	-2050.68643013
Nuclear Repulsion	2845.68492405	Eh
Dispersion correction	-0.027679357	Eh

Report data

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