Tetramethrin_RS_CONF194_gas

Title:	Tetramethrin_RS_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464421
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RS_CONF194_gas
O	0.559025	-0.768981	-0.121422
O	2.151075	-1.167354	1.390891
O	-2.028632	-2.753748	-1.385980
O	-1.974954	0.766767	1.497968
N	-1.676188	-1.142524	0.233049
C	4.121578	0.117576	-0.635758
C	3.519769	1.293727	0.064111
C	2.615119	0.204405	-0.528542
C	4.668284	0.367564	-2.023228
C	4.915554	-0.923477	0.115061
C	3.622815	1.517282	1.517542
C	1.804059	-0.648379	0.362655
C	3.388230	2.669678	2.150779
C	-0.371535	-1.495315	0.670033
C	3.537571	2.765300	3.639896
C	2.949403	3.943819	1.493907
C	-3.605413	-0.957154	-1.008152
C	-3.593740	0.068831	-0.157894
C	-4.678941	-1.234049	-1.995127
C	-4.660402	1.093384	-0.038113
C	-5.579270	-0.003734	-2.130237
C	-5.914327	0.611313	-0.770596
C	-2.371507	-1.763927	-0.802617
C	-2.347255	0.006284	0.649582
H	3.495172	2.200955	-0.529106
H	2.097657	0.490385	-1.436882
H	5.709597	0.691634	-1.971674
H	4.630723	-0.541129	-2.627232
H	4.108579	1.140361	-2.552582
H	5.948151	-0.585585	0.219503
H	4.531009	-1.146388	1.104449
H	4.930678	-1.859868	-0.445217
H	3.912294	0.668335	2.123777
H	-0.262790	-1.245154	1.724697
H	-0.227186	-2.567763	0.536989
H	3.846365	1.819487	4.082615
H	4.274867	3.523839	3.915755
H	2.595476	3.061713	4.108119
H	1.985942	4.265511	1.896951
H	3.657202	4.750319	1.701184
H	2.838758	3.869946	0.414560
H	-4.245969	-1.514084	-2.958069
H	-5.257109	-2.104121	-1.667105
H	-4.871192	1.299810	1.013670
H	-4.302625	2.039157	-0.458182
H	-5.075531	0.743960	-2.749769
H	-6.496288	-0.273493	-2.656004
H	-6.425696	-0.133380	-0.153666
H	-6.611512	1.441125	-0.895335

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	C12	1.341262
O1	C14	1.421233
O2	C12	1.202923
O3	C23	1.199008
O4	C24	1.198625
N5	C14	1.420400
N5	C23	1.393633
N5	C24	1.394127
C6	C8	1.512763
C6	C9	1.512103
C6	C10	1.509277
C6	C7	1.495099
C7	H25	1.084239
C7	C11	1.474129
C7	C8	1.535009
C8	H26	1.083805
C8	C12	1.476242
C9	H29	1.091192
C9	H28	1.091767
C9	H27	1.091793
C10	H32	1.091315
C10	H31	1.084644
C10	H30	1.091483
C11	C13	1.335678
C11	H33	1.082603
C13	C15	1.499639
C13	C16	1.499162
C14	H34	1.089368
C14	H35	1.090267
C15	H37	1.093199
C15	H36	1.088998
C15	H38	1.092994
C16	H39	1.092789
C16	H40	1.092879
C16	H41	1.087515
C17	C23	1.488506
C17	C19	1.484336
C17	C18	1.332561
C18	C20	1.483854
C18	C24	1.486491
C19	H42	1.092310
C19	H43	1.094944
C19	C21	1.530530
C20	H44	1.092379
C20	H45	1.094965
C20	C22	1.530115
C21	H47	1.090928
C21	H46	1.093901
C21	C22	1.529434
C22	H49	1.090970
C22	H48	1.093923

Total SCF energy

	Value	Units
Total Energy	-1094.85333002	Eh
Nuclear Repulsion	2062.71310400	Eh
Electronic Energy	-3157.56643403	Eh
One Electron Energy	-5587.42134564	Eh
Two Electron Energy	2429.85491162	Eh
Potential Energy	-2184.94407679	Eh
Kinetic Energy	1090.09074677	Eh
Virial Ratio	2.00436898
Dispersion correction	-0.021859445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.19930	-15.33684	-1.13754
y	16.38326	-15.55358	0.82968
z	-0.75789	-0.08304	-0.84093
μ [Debye]			4.16850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85333002	Eh
Final Single Point Energy	-1094.87518947
Nuclear Repulsion	2062.713104	Eh
Dispersion correction	-0.021859445	Eh

Report data

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