Cypermethrin_theta_CONF40_gas

Title:	Cypermethrin_theta_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421581
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF40_gas
Cl	2.471759	0.252224	2.270151
Cl	4.088246	-1.915938	3.261638
O	-1.572289	-1.299867	-0.060159
O	-2.245108	-3.428100	0.065376
O	-1.089922	3.672002	-0.788989
N	-3.575825	-1.308110	-2.767774
C	1.085863	-2.614358	-0.931494
C	1.169589	-1.951759	0.415864
C	0.077302	-2.966934	0.141872
C	0.697891	-1.757006	-2.113675
C	2.057978	-3.709917	-1.301474
C	2.226899	-2.282654	1.378393
C	-1.358556	-2.622996	0.050466
C	2.839139	-1.427568	2.187982
C	-2.903276	-0.857735	-0.278532
C	-2.936369	0.617646	0.027023
C	-3.282691	-1.122077	-1.672805
C	-2.006884	1.453016	-0.580168
C	-3.858026	1.124413	0.926999
C	-1.978420	2.798729	-0.250711
C	-3.843557	2.481817	1.222473
C	-2.903837	3.318104	0.650598
C	0.089338	3.203102	-1.306090
C	0.972100	2.464814	-0.527546
C	0.399189	3.523419	-2.617403
C	2.172309	2.043481	-1.077511
C	1.609862	3.106491	-3.152720
C	2.495809	2.362556	-2.389332
H	0.846083	-0.917942	0.427914
H	0.210484	-3.951579	0.575792
H	1.597884	-1.422237	-2.631082
H	0.145019	-0.864369	-1.833581
H	0.094227	-2.320661	-2.826813
H	3.005903	-3.286669	-1.636789
H	1.652162	-4.307847	-2.118387
H	2.270495	-4.394249	-0.480960
H	2.553743	-3.313221	1.442350
H	-3.604096	-1.396207	0.366425
H	-1.304996	1.053688	-1.301004
H	-4.579770	0.471623	1.400784
H	-4.561246	2.887328	1.922638
H	-2.875759	4.371707	0.894658
H	0.725291	2.220794	0.498176
H	-0.301639	4.098909	-3.207600
H	2.859713	1.469603	-0.470468
H	1.854563	3.360888	-4.175375
H	3.437462	2.037865	-2.810810

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	1.721459
Cl2	C14	1.717996
O3	C13	1.344838
O3	C15	1.419399
O4	C13	1.197660
O5	C20	1.357121
O5	C23	1.370370
N6	C17	1.148692
C7	C10	1.511002
C7	C11	1.510676
C7	C8	1.503802
C7	C9	1.514470
C8	C12	1.467603
C8	H29	1.083318
C8	C9	1.516161
C9	H30	1.084228
C9	C13	1.479303
C10	H31	1.090765
C10	H32	1.086702
C10	H33	1.091184
C11	H36	1.089365
C11	H35	1.090667
C11	H34	1.090934
C12	H37	1.083045
C12	C14	1.327194
C15	C16	1.507053
C15	C17	1.468955
C15	H38	1.094107
C16	C19	1.384276
C16	C18	1.389412
C18	C20	1.385747
C18	H39	1.082457
C19	C21	1.389266
C19	H40	1.082368
C20	C22	1.392302
C21	C22	1.381843
C21	H41	1.081549
C22	H42	1.081865
C23	C25	1.384974
C23	C24	1.389413
C24	C26	1.385816
C24	H43	1.082851
C25	C27	1.387848
C25	H44	1.081980
C26	H45	1.081832
C26	C28	1.388285
C27	H46	1.081859
C27	C28	1.386038
C28	H47	1.081563

Total SCF energy

	Value	Units
Total Energy	-2050.65807273	Eh
Nuclear Repulsion	2891.61160210	Eh
Electronic Energy	-4942.26967483	Eh
One Electron Energy	-8558.00708462	Eh
Two Electron Energy	3615.73740979	Eh
Potential Energy	-4095.19047179	Eh
Kinetic Energy	2044.53239905	Eh
Virial Ratio	2.00299612
Dispersion correction	-0.028052784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.91641	6.88541	0.96900
y	-1.28944	1.70211	0.41267
z	-22.21799	22.71234	0.49435
μ [Debye]			2.95729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65807273	Eh
Final Single Point Energy	-2050.68612552
Nuclear Repulsion	2891.6116021	Eh
Dispersion correction	-0.028052784	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License