Cypermethrin_beta_CONF31_gas

Title:	Cypermethrin_beta_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457097
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_CONF31_gas
Cl	-1.039189	0.420379	1.992762
Cl	-3.866234	0.868071	1.568385
O	1.313630	-1.864888	-0.955618
O	1.420000	-2.750805	1.098411
O	1.104511	3.059216	0.338369
N	3.544703	-1.151980	-3.295139
C	-1.517180	-3.722630	0.443950
C	-1.551593	-2.456699	1.225971
C	-0.689480	-2.539901	-0.023164
C	-0.851977	-4.927218	1.062963
C	-2.688710	-4.073597	-0.441875
C	-2.696262	-1.523630	1.229586
C	0.771231	-2.428902	0.142816
C	-2.558662	-0.244601	1.555419
C	2.665995	-1.456751	-0.852448
C	2.803468	-0.159458	-0.086832
C	3.139895	-1.292196	-2.229428
C	1.854963	0.840960	-0.264596
C	3.878514	0.025176	0.764834
C	1.995386	2.039987	0.419983
C	4.009471	1.230168	1.440743
C	3.078310	2.237361	1.272316
C	0.188133	3.101031	-0.679290
C	-1.157207	3.106043	-0.348339
C	0.595023	3.192917	-2.003558
C	-2.105431	3.201153	-1.355945
C	-0.362396	3.281267	-3.001523
C	-1.713372	3.284777	-2.683106
H	-0.974967	-2.472752	2.146759
H	-1.075229	-2.030359	-0.898268
H	-1.585517	-5.496513	1.636149
H	-0.037775	-4.662576	1.732489
H	-0.452236	-5.586624	0.290969
H	-3.477418	-4.557055	0.137832
H	-2.379225	-4.769311	-1.222616
H	-3.121663	-3.203570	-0.936246
H	-3.684353	-1.877851	0.962398
H	3.275049	-2.231523	-0.374920
H	1.012986	0.683220	-0.925814
H	4.605084	-0.763811	0.909626
H	4.844628	1.383818	2.110666
H	3.174247	3.176693	1.800471
H	-1.456743	3.039963	0.688311
H	1.648766	3.196678	-2.252345
H	-3.155664	3.200692	-1.096279
H	-0.047394	3.352439	-4.033984
H	-2.455471	3.356810	-3.466639

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	1.715303
Cl2	C14	1.716960
O3	C15	1.416372
O3	C13	1.348653
O4	C13	1.199035
O5	C20	1.356151
O5	C23	1.370083
N6	C17	1.148595
C7	C10	1.508875
C7	C8	1.488396
C7	C11	1.510082
C7	C9	1.517277
C8	H29	1.086557
C8	C9	1.520033
C8	C12	1.476786
C9	H30	1.083625
C9	C13	1.474295
C10	H33	1.091139
C10	H31	1.091201
C10	H32	1.086842
C11	H35	1.090576
C11	H36	1.090320
C11	H34	1.091720
C12	C14	1.327033
C12	H37	1.083137
C15	C16	1.512625
C15	C17	1.465515
C15	H38	1.095103
C16	C19	1.383889
C16	C18	1.389999
C18	H39	1.082135
C18	C20	1.387816
C19	H40	1.082298
C19	C21	1.387807
C20	C22	1.392175
C21	H41	1.081616
C21	C22	1.381979
C22	H42	1.081895
C23	C25	1.388412
C23	C24	1.385458
C24	H43	1.081079
C24	C26	1.386883
C25	C27	1.385782
C25	H44	1.082720
C26	C28	1.386384
C26	H45	1.081858
C27	H46	1.081789
C27	C28	1.387998
C28	H47	1.081584

Total SCF energy

	Value	Units
Total Energy	-2050.65918568	Eh
Nuclear Repulsion	2951.57388820	Eh
Electronic Energy	-5002.23307388	Eh
One Electron Energy	-8678.66992241	Eh
Two Electron Energy	3676.43684854	Eh
Potential Energy	-4095.20369835	Eh
Kinetic Energy	2044.54451267	Eh
Virial Ratio	2.00299073
Dispersion correction	-0.028309626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03131	-2.20671	-1.17540
y	-16.89973	16.32927	-0.57046
z	-8.57721	9.17153	0.59432
μ [Debye]			3.64835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65918568	Eh
Final Single Point Energy	-2050.6874953
Nuclear Repulsion	2951.5738882	Eh
Dispersion correction	-0.028309626	Eh

Report data

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