Cypermethrin_theta_CONF50_gas

Title:	Cypermethrin_theta_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457606
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_CONF50_gas
Cl	4.452175	-2.624256	0.317935
Cl	4.063087	-5.464485	-0.005379
O	-1.855150	-1.349711	0.467258
O	0.035844	-0.156638	0.550055
O	-1.966672	4.419824	-0.189631
N	-4.785616	-1.273760	2.001973
C	0.666551	-2.033704	-1.918689
C	1.500181	-2.381639	-0.719134
C	-0.000356	-2.269160	-0.576558
C	0.785251	-0.638279	-2.481614
C	0.408340	-3.077774	-2.979027
C	2.145425	-3.691780	-0.568703
C	-0.554509	-1.141133	0.199994
C	3.385920	-3.890423	-0.139899
C	-2.537781	-0.281547	1.114895
C	-2.789853	0.870829	0.172558
C	-3.794310	-0.854639	1.601897
C	-2.252591	2.113364	0.466082
C	-3.523764	0.671182	-0.989355
C	-2.441698	3.169076	-0.417589
C	-3.716605	1.734338	-1.856096
C	-3.175305	2.979512	-1.581147
C	-0.845628	4.612755	0.570781
C	0.311791	3.868082	0.379723
C	-0.885347	5.628241	1.513876
C	1.430115	4.146969	1.149565
C	0.245129	5.904340	2.268055
C	1.404059	5.163322	2.093824
H	2.046656	-1.547082	-0.295442
H	-0.566763	-3.190718	-0.498443
H	-0.150520	-0.328533	-2.950676
H	1.561876	-0.620195	-3.247745
H	1.045674	0.103793	-1.730847
H	0.234595	-4.072516	-2.570636
H	1.256147	-3.144530	-3.662451
H	-0.472226	-2.811600	-3.565197
H	1.577597	-4.577646	-0.824569
H	-1.969046	0.066826	1.983346
H	-1.674343	2.249431	1.370803
H	-3.947345	-0.299319	-1.214035
H	-4.291315	1.593428	-2.761581
H	-3.318934	3.809408	-2.260290
H	0.342133	3.072244	-0.353508
H	-1.795676	6.197968	1.646780
H	2.329057	3.562581	1.005677
H	0.213505	6.699197	3.001430
H	2.281581	5.376009	2.689138

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	1.717466
Cl2	C14	1.718814
O3	C13	1.344099
O3	C15	1.423514
O4	C13	1.200121
O5	C23	1.368279
O5	C20	1.357198
N6	C17	1.148221
C7	C9	1.517076
C7	C10	1.509366
C7	C8	1.501642
C7	C11	1.510322
C8	C9	1.511486
C8	H29	1.083806
C8	C12	1.468141
C9	C13	1.477350
C9	H30	1.084522
C10	H33	1.087264
C10	H32	1.091068
C10	H31	1.091618
C11	H34	1.089258
C11	H35	1.091009
C11	H36	1.090798
C12	C14	1.327464
C12	H37	1.082892
C15	C16	1.509805
C15	H38	1.095002
C15	C17	1.464401
C16	C18	1.385171
C16	C19	1.388714
C18	H39	1.082315
C18	C20	1.389663
C19	H40	1.082485
C19	C21	1.385182
C20	C22	1.388518
C21	H41	1.081689
C21	C22	1.385302
C22	H42	1.081939
C23	C25	1.386441
C23	C24	1.389482
C24	H43	1.082546
C24	C26	1.386031
C25	H44	1.082105
C25	C27	1.386720
C26	H45	1.081809
C26	C28	1.387544
C27	C28	1.386572
C27	H46	1.081960
C28	H47	1.081517

Total SCF energy

	Value	Units
Total Energy	-2050.66093846	Eh
Nuclear Repulsion	2745.65320960	Eh
Electronic Energy	-4796.31414806	Eh
One Electron Energy	-8266.43624943	Eh
Two Electron Energy	3470.12210137	Eh
Potential Energy	-4095.19923280	Eh
Kinetic Energy	2044.53829434	Eh
Virial Ratio	2.00299463
Dispersion correction	-0.024372859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.40742	17.06186	0.65444
y	22.21958	-21.85459	0.36500
z	-13.95946	12.80490	-1.15457
μ [Debye]			3.49858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66093846	Eh
Final Single Point Energy	-2050.68531132
Nuclear Repulsion	2745.6532096	Eh
Dispersion correction	-0.024372859	Eh

Report data

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