Cypermethrin_beta_CONF183_gas

Title:	Cypermethrin_beta_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457038
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_CONF183_gas
Cl	-4.684669	-1.644032	-1.478162
Cl	-4.098561	-2.957296	-3.980763
O	1.705915	-1.692139	0.070421
O	-0.096164	-0.823871	1.073851
O	1.266928	4.039355	0.184549
N	4.935806	-1.658553	0.762916
C	-1.306174	-3.633010	0.301833
C	-1.812895	-2.570822	-0.629754
C	-0.325213	-2.706659	-0.391552
C	-1.603478	-3.482980	1.773435
C	-1.289779	-5.072023	-0.155618
C	-2.353244	-2.894268	-1.959091
C	0.387922	-1.636481	0.335718
C	-3.552166	-2.541028	-2.405680
C	2.514269	-0.682030	0.664740
C	2.472740	0.601111	-0.128559
C	3.867105	-1.241216	0.711469
C	1.902569	1.730605	0.435810
C	2.966078	0.632765	-1.428014
C	1.846323	2.909244	-0.299824
C	2.884414	1.806241	-2.157106
C	2.333408	2.948574	-1.597156
C	1.457576	4.406365	1.486741
C	2.690017	4.289785	2.117646
C	0.375504	4.965360	2.150392
C	2.826778	4.733332	3.424075
C	0.530627	5.415175	3.452294
C	1.752774	5.296886	4.097114
H	-2.270983	-1.720761	-0.136158
H	0.256117	-3.167236	-1.182705
H	-0.835949	-3.972601	2.375606
H	-2.556552	-3.962673	2.000882
H	-1.671093	-2.445701	2.090986
H	-2.276015	-5.522082	-0.032263
H	-0.581962	-5.650435	0.439512
H	-1.005491	-5.186836	-1.200928
H	-1.734659	-3.465320	-2.640510
H	2.196630	-0.491660	1.694742
H	1.490026	1.690543	1.436166
H	3.416499	-0.248842	-1.866209
H	3.266116	1.840116	-3.168495
H	2.275927	3.871165	-2.159400
H	3.538995	3.865947	1.596554
H	-0.576009	5.049346	1.642192
H	3.787316	4.644460	3.914187
H	-0.313957	5.854959	3.966055
H	1.869350	5.644869	5.114367

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	1.716815
Cl2	C14	1.718346
O3	C15	1.423717
O3	C13	1.345580
O4	C13	1.199798
O5	C20	1.359215
O5	C23	1.366290
N6	C17	1.148451
C7	C10	1.508811
C7	C11	1.510062
C7	C8	1.500954
C7	C9	1.516968
C8	C12	1.470963
C8	H29	1.084475
C8	C9	1.512742
C9	C13	1.477418
C9	H30	1.084435
C10	H32	1.090957
C10	H31	1.091531
C10	H33	1.086903
C11	H34	1.091069
C11	H36	1.089346
C11	H35	1.090754
C12	C14	1.327266
C12	H37	1.083088
C15	C17	1.464595
C15	H38	1.094550
C15	C16	1.509138
C16	C18	1.385411
C16	C19	1.390312
C18	H39	1.082824
C18	C20	1.390507
C19	C21	1.383940
C19	H40	1.082647
C20	C22	1.386315
C21	H41	1.081551
C21	C22	1.386390
C22	H42	1.081941
C23	C24	1.389440
C23	C25	1.387007
C24	H43	1.082561
C24	C26	1.386432
C25	C27	1.386126
C25	H44	1.081988
C26	H45	1.082008
C26	C28	1.387105
C27	C28	1.386877
C27	H46	1.081981
C28	H47	1.081428

Total SCF energy

	Value	Units
Total Energy	-2050.66136258	Eh
Nuclear Repulsion	2697.02026351	Eh
Electronic Energy	-4747.68162609	Eh
One Electron Energy	-8169.34513070	Eh
Two Electron Energy	3421.66350461	Eh
Potential Energy	-4095.19462539	Eh
Kinetic Energy	2044.53326281	Eh
Virial Ratio	2.00299731
Dispersion correction	-0.022938921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.34081	-18.85696	-0.51615
y	3.24203	-3.27842	-0.03639
z	21.46805	-21.34122	0.12683
μ [Debye]			1.35414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66136258	Eh
Final Single Point Energy	-2050.6843015
Nuclear Repulsion	2697.02026351	Eh
Dispersion correction	-0.022938921	Eh

Report data

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