Tetramethrin_RR_CONF56_gas

Title:	Tetramethrin_RR_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414984
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_CONF56_gas
O	-0.373475	1.557352	-0.097383
O	-1.798331	1.968631	-1.778692
O	2.895812	2.287524	1.104960
O	1.201393	-0.612365	-1.961255
N	1.830502	1.133700	-0.590126
C	-3.983643	1.217294	0.337727
C	-3.665208	0.009111	-0.476455
C	-2.536750	0.787695	0.170778
C	-4.505016	2.455052	-0.349811
C	-4.549555	1.026425	1.725847
C	-3.992529	-1.362029	-0.006846
C	-1.578203	1.504515	-0.692432
C	-3.176040	-2.416959	-0.027996
C	0.738565	2.009699	-0.851731
C	-3.630175	-3.755961	0.470824
C	-1.768457	-2.378318	-0.539654
C	3.542358	0.037664	0.490956
C	3.053040	-0.809468	-0.414258
C	4.677420	-0.251098	1.402810
C	3.549636	-2.188001	-0.650907
C	5.411835	-1.506779	0.926632
C	4.442255	-2.615608	0.515890
C	2.762755	1.304134	0.432266
C	1.919335	-0.152361	-1.117272
H	-3.738191	0.162412	-1.551045
H	-2.090389	0.332255	1.047242
H	-4.138258	2.562366	-1.367081
H	-5.595418	2.417949	-0.389036
H	-4.227273	3.354038	0.203882
H	-4.151639	0.139277	2.218798
H	-4.321117	1.888811	2.354122
H	-5.636129	0.924764	1.687926
H	-5.004051	-1.506986	0.363522
H	1.013512	3.014303	-0.531900
H	0.512175	2.014338	-1.916846
H	-4.652110	-3.731091	0.847167
H	-3.582040	-4.505962	-0.322575
H	-2.983383	-4.114202	1.275784
H	-1.614778	-3.157690	-1.289608
H	-1.495412	-1.431887	-0.997424
H	-1.056537	-2.581564	0.265054
H	5.352605	0.605898	1.453849
H	4.295609	-0.386443	2.420118
H	2.710473	-2.875053	-0.781067
H	4.103884	-2.216633	-1.594746
H	6.047117	-1.249551	0.074144
H	6.079230	-1.863283	1.712543
H	3.813150	-2.881306	1.370468
H	4.995220	-3.516857	0.247326

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	1.417848
O1	C12	1.344710
O2	C12	1.201591
O3	C23	1.198865
O4	C24	1.199730
N5	C24	1.392741
N5	C14	1.424127
N5	C23	1.394069
C6	C8	1.518528
C6	C10	1.511147
C6	C9	1.508835
C6	C7	1.491308
C7	C11	1.485832
C7	H25	1.087921
C7	C8	1.516087
C8	H26	1.083906
C8	C12	1.475729
C9	H27	1.086677
C9	H28	1.091738
C9	H29	1.091738
C10	H31	1.091157
C10	H32	1.091978
C10	H30	1.090124
C11	H33	1.086905
C11	C13	1.334159
C13	C16	1.498191
C13	C15	1.499329
C14	H34	1.089549
C14	H35	1.088919
C15	H38	1.092995
C15	H36	1.089313
C15	H37	1.092841
C16	H40	1.086204
C16	H39	1.092460
C16	H41	1.093478
C17	C19	1.484327
C17	C23	1.488345
C17	C18	1.332845
C18	C20	1.484238
C18	C24	1.487046
C19	H43	1.094995
C19	H42	1.092210
C19	C21	1.530636
C20	H45	1.094917
C20	H44	1.092326
C20	C22	1.530043
C21	C22	1.529149
C21	H47	1.090948
C21	H46	1.093840
C22	H49	1.090938
C22	H48	1.093925

Total SCF energy

	Value	Units
Total Energy	-1094.85411609	Eh
Nuclear Repulsion	2110.50635175	Eh
Electronic Energy	-3205.36046783	Eh
One Electron Energy	-5682.84781965	Eh
Two Electron Energy	2477.48735182	Eh
Potential Energy	-2184.94810748	Eh
Kinetic Energy	1090.09399139	Eh
Virial Ratio	2.00436671
Dispersion correction	-0.023936682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.47903	15.42405	0.94502
y	-17.03137	15.76203	-1.26934
z	8.39134	-7.56756	0.82378
μ [Debye]			4.53473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85411609	Eh
Final Single Point Energy	-1094.87805277
Nuclear Repulsion	2110.50635175	Eh
Dispersion correction	-0.023936682	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License