Cypermethrin_beta_CONF97_gas

Title:	Cypermethrin_beta_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457155
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_CONF97_gas
Cl	-1.268705	0.279242	-1.538477
Cl	-3.590221	-0.312368	-3.155421
O	1.580331	-1.996493	0.069345
O	0.281532	-1.526180	1.837552
O	0.831962	3.297909	-0.186524
N	4.834273	-2.576211	0.321397
C	-1.706280	-3.560801	0.488351
C	-2.056083	-2.156750	0.133243
C	-0.635099	-2.641903	-0.069985
C	-1.699510	-3.963572	1.942364
C	-2.135012	-4.671415	-0.441341
C	-2.876963	-1.799662	-1.044076
C	0.417693	-2.007578	0.745061
C	-2.616664	-0.748714	-1.811191
C	2.637789	-1.188215	0.582427
C	2.661435	0.118986	-0.173457
C	3.866913	-1.966440	0.427043
C	1.782108	1.116167	0.240499
C	3.449517	0.296777	-1.298919
C	1.688403	2.291293	-0.491992
C	3.352303	1.481831	-2.015759
C	2.477362	2.476078	-1.623549
C	0.242085	3.332225	1.050653
C	0.991764	3.652801	2.173542
C	-1.117414	3.086701	1.148462
C	0.364964	3.732326	3.406991
C	-1.735179	3.177417	2.387755
C	-0.998113	3.495929	3.518068
H	-2.166565	-1.483458	0.980016
H	-0.340657	-2.847714	-1.092268
H	-2.689872	-4.322623	2.227418
H	-1.437024	-3.144978	2.607474
H	-0.992952	-4.776828	2.114769
H	-2.113193	-4.373219	-1.489916
H	-3.150618	-4.997184	-0.208127
H	-1.478803	-5.535490	-0.331539
H	-3.750172	-2.395515	-1.282159
H	2.492766	-1.005045	1.651248
H	1.169176	0.965367	1.120279
H	4.137690	-0.474015	-1.620136
H	3.967890	1.630267	-2.892621
H	2.396733	3.398978	-2.182442
H	2.053050	3.844876	2.079505
H	-1.682743	2.834422	0.261149
H	0.945073	3.985108	4.284474
H	-2.798146	2.992856	2.467900
H	-1.483554	3.563318	4.482177

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	1.716992
Cl2	C14	1.716148
O3	C15	1.426459
O3	C13	1.344783
O4	C13	1.201591
O5	C23	1.371036
O5	C20	1.356495
N6	C17	1.148376
C7	C8	1.489907
C7	C9	1.517742
C7	C10	1.508782
C7	C11	1.510497
C8	H29	1.087452
C8	C12	1.478998
C8	C9	1.515213
C9	H30	1.083567
C9	C13	1.474801
C10	H32	1.086907
C10	H33	1.091024
C10	H31	1.091325
C11	H34	1.090370
C11	H36	1.090547
C11	H35	1.091774
C12	C14	1.326918
C12	H37	1.083614
C15	C17	1.463053
C15	H38	1.094057
C15	C16	1.510197
C16	C18	1.392460
C16	C19	1.385405
C18	C20	1.387892
C18	H39	1.082792
C19	H40	1.082073
C19	C21	1.388403
C20	C22	1.391770
C21	C22	1.381259
C21	H41	1.081604
C22	H42	1.081946
C23	C24	1.387684
C23	C25	1.384950
C24	H43	1.082619
C24	C26	1.385857
C25	C27	1.387700
C25	H44	1.081927
C26	H45	1.081851
C26	C28	1.387876
C27	H46	1.081843
C27	C28	1.386479
C28	H47	1.081527

Total SCF energy

	Value	Units
Total Energy	-2050.65943382	Eh
Nuclear Repulsion	2915.56220176	Eh
Electronic Energy	-4966.22163558	Eh
One Electron Energy	-8606.61823504	Eh
Two Electron Energy	3640.39659946	Eh
Potential Energy	-4095.19549662	Eh
Kinetic Energy	2044.53606280	Eh
Virial Ratio	2.00299499
Dispersion correction	-0.027195214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19460	-1.29866	-1.49326
y	-10.98338	11.08465	0.10128
z	19.04432	-18.85150	0.19282
μ [Debye]			3.83572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65943382	Eh
Final Single Point Energy	-2050.68662903
Nuclear Repulsion	2915.56220176	Eh
Dispersion correction	-0.027195214	Eh

Report data

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