Tetramethrin_RR_CONF184_gas

Title:	Tetramethrin_RR_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444144
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF184_gas
O	-0.176773	0.129247	-0.523482
O	-1.706155	0.498733	-2.105563
O	2.320550	2.437161	-0.274501
O	2.514312	-2.058396	-0.948039
N	2.095774	0.210153	-0.840381
C	-3.461417	1.226460	0.410585
C	-3.850336	-0.112472	-0.139785
C	-2.394157	0.174496	0.165922
C	-3.573558	2.430900	-0.492146
C	-3.747104	1.553880	1.856979
C	-4.574674	-1.124770	0.649206
C	-1.434510	0.287542	-0.952130
C	-5.569082	-1.911003	0.230196
C	0.843123	0.262058	-1.506047
C	-6.198091	-2.906655	1.159414
C	-6.147698	-1.900241	-1.152274
C	3.941679	0.776393	0.411616
C	3.998824	-0.540312	0.213992
C	4.945738	1.573299	1.159222
C	5.089348	-1.427459	0.690618
C	5.864981	0.634523	1.943486
C	6.289581	-0.576685	1.111681
C	2.715244	1.305742	-0.242679
C	2.810897	-0.957122	-0.579259
H	-4.070372	-0.097438	-1.201349
H	-1.984187	-0.279254	1.061533
H	-2.852715	3.199666	-0.206595
H	-3.411995	2.192789	-1.540432
H	-4.570979	2.864411	-0.398925
H	-4.780546	1.884005	1.976221
H	-3.593345	0.708697	2.526247
H	-3.097328	2.361393	2.198251
H	-4.252746	-1.243216	1.679576
H	0.751133	1.213864	-2.028940
H	0.788052	-0.551807	-2.229364
H	-7.269738	-2.721586	1.268674
H	-6.096487	-3.923672	0.771983
H	-5.751148	-2.881893	2.152554
H	-6.032006	-2.878311	-1.625981
H	-7.221147	-1.698699	-1.116644
H	-5.697814	-1.161143	-1.810764
H	5.520903	2.181706	0.453721
H	4.447918	2.283888	1.822842
H	4.726761	-2.030217	1.529632
H	5.364714	-2.141796	-0.088357
H	6.744465	1.181146	2.286716
H	5.344295	0.290120	2.841621
H	6.997278	-1.188116	1.673326
H	6.817253	-0.233434	0.217165

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.422414
O1	C12	1.338170
O2	C12	1.203661
O3	C23	1.198710
O4	C24	1.198652
N5	C14	1.419486
N5	C24	1.393598
N5	C23	1.393308
C6	C7	1.498968
C6	C8	1.518398
C6	C10	1.510257
C6	C9	1.509362
C7	C8	1.515343
C7	H25	1.084232
C7	C11	1.473743
C8	H26	1.084474
C8	C12	1.477749
C9	H27	1.091859
C9	H28	1.087062
C9	H29	1.091545
C10	H31	1.088988
C10	H30	1.091423
C10	H32	1.091216
C11	C13	1.335133
C11	H33	1.085969
C13	C16	1.498711
C13	C15	1.500140
C14	H34	1.089869
C14	H35	1.090228
C15	H37	1.093046
C15	H38	1.089357
C15	H36	1.092985
C16	H41	1.087323
C16	H40	1.092786
C16	H39	1.092888
C17	C23	1.487432
C17	C19	1.483950
C17	C18	1.332679
C18	C20	1.484400
C18	C24	1.488001
C19	H42	1.094854
C19	H43	1.092315
C19	C21	1.530156
C20	C22	1.530252
C20	H44	1.094866
C20	H45	1.092202
C21	H47	1.093789
C21	H46	1.090915
C21	C22	1.529447
C22	H49	1.093809
C22	H48	1.090930

Total SCF energy

	Value	Units
Total Energy	-1094.85722382	Eh
Nuclear Repulsion	2026.01622401	Eh
Electronic Energy	-3120.87344783	Eh
One Electron Energy	-5513.79789139	Eh
Two Electron Energy	2392.92444356	Eh
Potential Energy	-2184.95128377	Eh
Kinetic Energy	1090.09405995	Eh
Virial Ratio	2.00436950
Dispersion correction	-0.021416738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.67412	22.62050	0.94638
y	-2.59924	2.49341	-0.10583
z	11.52133	-10.35949	1.16184
μ [Debye]			3.81838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85722382	Eh
Final Single Point Energy	-1094.87864056
Nuclear Repulsion	2026.01622401	Eh
Dispersion correction	-0.021416738	Eh

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