Cypermethrin_beta_CONF259_gas

Title:	Cypermethrin_beta_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457071
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_CONF259_gas
Cl	-3.977873	-3.412779	2.202503
Cl	-5.728891	-2.355539	0.168563
O	1.334394	-1.431952	-1.088880
O	0.978320	-2.394998	0.902033
O	1.385493	3.805053	-1.074726
N	4.165866	-0.736109	-2.658195
C	-0.986043	-4.117524	-0.881692
C	-1.739463	-3.177151	0.014739
C	-0.626071	-2.644001	-0.857968
C	-0.081548	-5.139903	-0.237266
C	-1.636152	-4.619961	-2.148347
C	-3.125849	-2.777756	-0.269034
C	0.618428	-2.166104	-0.219957
C	-4.135152	-2.842143	0.590853
C	2.551027	-0.866434	-0.608776
C	2.311796	0.487795	0.009422
C	3.443034	-0.793200	-1.767650
C	1.997635	1.571639	-0.797973
C	2.364802	0.632016	1.388815
C	1.732771	2.806124	-0.223392
C	2.105089	1.871802	1.951419
C	1.786616	2.961841	1.158224
C	1.575533	5.111180	-0.713141
C	2.832659	5.584496	-0.360235
C	0.486054	5.965778	-0.763646
C	2.990058	6.927216	-0.055421
C	0.659167	7.309758	-0.466007
C	1.907553	7.794201	-0.107211
H	-1.484484	-3.256628	1.065538
H	-0.914293	-2.087509	-1.743027
H	0.747293	-5.395707	-0.900387
H	-0.644333	-6.055066	-0.046753
H	0.334789	-4.805209	0.709714
H	-0.876478	-4.953967	-2.856388
H	-2.238130	-3.864459	-2.651922
H	-2.286811	-5.468236	-1.930894
H	-3.359166	-2.399205	-1.256533
H	3.016474	-1.529867	0.126140
H	1.961448	1.474336	-1.876552
H	2.593187	-0.217553	2.017964
H	2.140660	1.992461	3.025739
H	1.576899	3.920066	1.614710
H	3.681071	4.912546	-0.332948
H	-0.484832	5.578552	-1.043273
H	3.969242	7.298748	0.215957
H	-0.190392	7.978110	-0.510603
H	2.038472	8.842205	0.125794

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	1.716909
Cl2	C14	1.719045
O3	C15	1.424958
O3	C13	1.344103
O4	C13	1.200323
O5	C20	1.357656
O5	C23	1.368513
N6	C17	1.148397
C7	C8	1.501843
C7	C10	1.509521
C7	C11	1.509801
C7	C9	1.517041
C8	C12	1.470411
C8	C9	1.511790
C8	H29	1.084209
C9	H30	1.084474
C9	C13	1.477911
C10	H32	1.091121
C10	H33	1.087257
C10	H31	1.091853
C11	H34	1.090865
C11	H35	1.089380
C11	H36	1.090969
C12	C14	1.327495
C12	H37	1.083001
C15	H38	1.094023
C15	C16	1.507759
C15	C17	1.464250
C16	C19	1.387924
C16	C18	1.387552
C18	H39	1.083564
C18	C20	1.387173
C19	H40	1.081552
C19	C21	1.386017
C20	C22	1.391406
C21	H41	1.081660
C21	C22	1.385196
C22	H42	1.081922
C23	C24	1.388862
C23	C25	1.385588
C24	H43	1.082619
C24	C26	1.385851
C25	H44	1.082014
C25	C27	1.387386
C26	C28	1.387862
C26	H45	1.081889
C27	H46	1.081866
C27	C28	1.386321
C28	H47	1.081547

Total SCF energy

	Value	Units
Total Energy	-2050.66186338	Eh
Nuclear Repulsion	2652.66564107	Eh
Electronic Energy	-4703.32750445	Eh
One Electron Energy	-8080.67603819	Eh
Two Electron Energy	3377.34853374	Eh
Potential Energy	-4095.18999049	Eh
Kinetic Energy	2044.52812711	Eh
Virial Ratio	2.00300007
Dispersion correction	-0.022566328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.54644	-23.01911	-0.47268
y	8.64639	-8.21810	0.42829
z	-7.46863	8.01583	0.54721
μ [Debye]			2.13616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66186338	Eh
Final Single Point Energy	-2050.68442971
Nuclear Repulsion	2652.66564107	Eh
Dispersion correction	-0.022566328	Eh

Report data

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