Cypermethrin_theta_CONF106_gas

Title:	Cypermethrin_theta_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421677
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_theta_CONF106_gas
Cl	4.419807	-3.853139	-0.953052
Cl	3.439333	-6.510288	-0.406048
O	-1.117094	-1.127025	0.871858
O	0.805442	-0.351907	0.028968
O	-1.417431	4.630187	-0.553986
N	-3.124010	-0.187938	3.339187
C	0.276160	-2.708457	-2.007102
C	1.386733	-3.053046	-1.058394
C	0.063394	-2.565250	-0.511431
C	0.448783	-1.488524	-2.878885
C	-0.503496	-3.810816	-2.683820
C	1.797827	-4.438507	-0.797259
C	0.003200	-1.237057	0.130606
C	3.052295	-4.866833	-0.728293
C	-1.357789	0.148826	1.443057
C	-1.878217	1.137929	0.425421
C	-2.349066	-0.064104	2.500665
C	-1.379700	2.429335	0.419806
C	-2.859367	0.754133	-0.480297
C	-1.884072	3.355783	-0.485930
C	-3.331464	1.678095	-1.397260
C	-2.856030	2.980063	-1.400943
C	-1.116871	5.306324	0.596250
C	0.018229	6.102913	0.589330
C	-1.935691	5.251799	1.717651
C	0.334298	6.849619	1.714140
C	-1.601131	5.995449	2.838432
C	-0.467460	6.795079	2.844229
H	2.182587	-2.318279	-1.015578
H	-0.590877	-3.307270	-0.067271
H	1.066367	-0.719495	-2.421776
H	-0.518816	-1.043469	-3.118806
H	0.922272	-1.779061	-3.818216
H	-0.697617	-4.663388	-2.034282
H	0.036849	-4.177389	-3.557964
H	-1.470015	-3.435536	-3.022849
H	1.026738	-5.181897	-0.637340
H	-0.448546	0.543006	1.909388
H	-0.597574	2.714382	1.112931
H	-3.255333	-0.252760	-0.470342
H	-4.092918	1.388687	-2.108775
H	-3.232420	3.707816	-2.107452
H	0.641670	6.137640	-0.294273
H	-2.828855	4.640158	1.718749
H	1.219286	7.471850	1.706650
H	-2.238872	5.951581	3.711268
H	-0.213566	7.373911	3.721638

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	1.717027
Cl2	C14	1.718891
O3	C15	1.418449
O3	C13	1.347821
O4	C13	1.198922
O5	C23	1.367677
O5	C20	1.358857
N6	C17	1.148474
C7	C8	1.500720
C7	C11	1.510300
C7	C9	1.517501
C7	C10	1.509318
C8	H29	1.084020
C8	C12	1.468568
C8	C9	1.512726
C9	C13	1.476459
C9	H30	1.084409
C10	H32	1.091734
C10	H33	1.091305
C10	H31	1.087090
C11	H35	1.091089
C11	H36	1.090841
C11	H34	1.089248
C12	C14	1.327369
C12	H37	1.082950
C15	C16	1.511540
C15	C17	1.465095
C15	H38	1.095247
C16	C19	1.389345
C16	C18	1.384298
C18	C20	1.390343
C18	H39	1.083234
C19	C21	1.384703
C19	H40	1.081999
C20	C22	1.386765
C21	C22	1.386063
C21	H41	1.081583
C22	H42	1.081873
C23	C25	1.389597
C23	C24	1.386742
C24	C26	1.386603
C24	H43	1.081961
C25	C27	1.386036
C25	H44	1.082519
C26	H45	1.081865
C26	C28	1.386684
C27	H46	1.081888
C27	C28	1.387318
C28	H47	1.081367

Total SCF energy

	Value	Units
Total Energy	-2050.66099246	Eh
Nuclear Repulsion	2680.88342033	Eh
Electronic Energy	-4731.54441279	Eh
One Electron Energy	-8136.94750310	Eh
Two Electron Energy	3405.40309031	Eh
Potential Energy	-4095.19673411	Eh
Kinetic Energy	2044.53574165	Eh
Virial Ratio	2.00299591
Dispersion correction	-0.023446431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.87773	22.70898	-0.16874
y	26.62136	-26.37601	0.24535
z	-8.37940	7.21821	-1.16119
μ [Debye]			3.04702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66099246	Eh
Final Single Point Energy	-2050.68443889
Nuclear Repulsion	2680.88342033	Eh
Dispersion correction	-0.023446431	Eh

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