Cypermethrin_beta_CONF57_gas

Title:	Cypermethrin_beta_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457127
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_CONF57_gas
Cl	-2.420671	0.662123	1.480243
Cl	-4.354711	0.699847	-0.662145
O	1.753342	-2.044446	-0.587817
O	1.046230	-2.398210	1.512931
O	1.450485	2.871517	1.020903
N	4.855790	-2.907012	-1.412222
C	-1.478830	-3.639128	0.148183
C	-1.724723	-2.197251	0.448265
C	-0.472961	-2.610315	-0.323338
C	-1.166950	-4.562886	1.300519
C	-2.262283	-4.318929	-0.950949
C	-2.753958	-1.391684	-0.222435
C	0.824064	-2.367024	0.332817
C	-3.118933	-0.172415	0.157519
C	3.016525	-1.576261	-0.122296
C	3.099421	-0.081382	-0.334370
C	4.042077	-2.322170	-0.851517
C	2.271311	0.722363	0.444215
C	3.919636	0.496875	-1.291315
C	2.262875	2.091568	0.249414
C	3.916784	1.874777	-1.462526
C	3.086529	2.678397	-0.701243
C	0.193403	3.153854	0.568249
C	-0.597710	3.928362	1.409030
C	-0.301913	2.714903	-0.652740
C	-1.882546	4.264444	1.021502
C	-1.594119	3.060690	-1.023658
C	-2.390510	3.832872	-0.195971
H	-1.516858	-1.909418	1.472950
H	-0.478285	-2.410492	-1.388089
H	-0.651009	-4.067158	2.117823
H	-0.547559	-5.397405	0.968263
H	-2.096417	-4.977545	1.693630
H	-3.250502	-4.613033	-0.593723
H	-1.744240	-5.221759	-1.276039
H	-2.397199	-3.693976	-1.833499
H	-3.260124	-1.804604	-1.085735
H	3.132885	-1.806822	0.941236
H	1.632326	0.295587	1.208058
H	4.568357	-0.115355	-1.903888
H	4.564205	2.322443	-2.204149
H	3.073309	3.752074	-0.835253
H	-0.198117	4.261903	2.357816
H	0.298342	2.105904	-1.314928
H	-2.493538	4.865977	1.681504
H	-1.979086	2.710727	-1.972182
H	-3.398467	4.089019	-0.490781

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	1.712782
Cl2	C14	1.720418
O3	C15	1.425320
O3	C13	1.347287
O4	C13	1.201249
O5	C20	1.365098
O5	C23	1.365601
N6	C17	1.148285
C7	C8	1.493158
C7	C11	1.511297
C7	C10	1.509462
C7	C9	1.514120
C8	H29	1.084451
C8	C12	1.469048
C8	C9	1.527384
C9	H30	1.083352
C9	C13	1.473772
C10	H31	1.086245
C10	H32	1.091083
C10	H33	1.091049
C11	H35	1.090483
C11	H36	1.089800
C11	H34	1.091185
C12	H37	1.082587
C12	C14	1.328228
C15	H38	1.094440
C15	C17	1.462840
C15	C16	1.512121
C16	C19	1.386679
C16	C18	1.392109
C18	C20	1.383019
C18	H39	1.083465
C19	C21	1.388501
C19	H40	1.082086
C20	C22	1.387992
C21	C22	1.383720
C21	H41	1.081464
C22	H42	1.082089
C23	C25	1.388823
C23	C24	1.390192
C24	C26	1.383450
C24	H43	1.082183
C25	H44	1.081517
C25	C27	1.388145
C26	C28	1.387992
C26	H45	1.082015
C27	C28	1.384041
C27	H46	1.081837
C28	H47	1.080972

Total SCF energy

	Value	Units
Total Energy	-2050.65933351	Eh
Nuclear Repulsion	2917.86922823	Eh
Electronic Energy	-4968.52856174	Eh
One Electron Energy	-8611.12719235	Eh
Two Electron Energy	3642.59863060	Eh
Potential Energy	-4095.19943787	Eh
Kinetic Energy	2044.54010436	Eh
Virial Ratio	2.00299296
Dispersion correction	-0.028053599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.88996	-5.01137	-1.12141
y	-13.26382	13.43453	0.17071
z	-3.86477	3.51093	-0.35384
μ [Debye]			3.02025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65933351	Eh
Final Single Point Energy	-2050.68738711
Nuclear Repulsion	2917.86922823	Eh
Dispersion correction	-0.028053599	Eh

Report data

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