Tetramethrin_1R_CONF218_gas

Title:	Tetramethrin_1R_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407115
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_1R_CONF218_gas
O	0.585727	0.913764	-0.582754
O	1.871395	2.327138	-1.732663
O	-2.196790	-0.566082	-2.154254
O	-1.774429	2.088039	1.517834
N	-1.707965	0.976076	-0.504402
C	3.189996	0.683626	1.141657
C	2.837137	-0.576709	0.419579
C	2.928091	0.717126	-0.355312
C	2.200474	1.285255	2.110306
C	4.626207	0.914888	1.547443
C	3.842385	-1.648881	0.195470
C	1.771872	1.408796	-0.962901
C	4.024980	-2.321000	-0.941878
C	-0.562325	1.594708	-1.071109
C	5.073147	-3.386178	-1.056380
C	3.220846	-2.085824	-2.184035
C	-3.469482	-0.448688	-0.098592
C	-3.350624	0.333755	0.973861
C	-4.501995	-1.500128	-0.277740
C	-4.218973	0.274595	2.175693
C	-5.601322	-1.321887	0.772324
C	-5.027187	-1.024824	2.158285
C	-2.411916	-0.081574	-1.079228
C	-2.204849	1.258742	0.765729
H	1.824923	-0.929586	0.599043
H	3.819319	0.849854	-0.958363
H	2.377019	0.886651	3.111157
H	1.163772	1.078600	1.856337
H	2.318881	2.368981	2.164847
H	5.333596	0.487018	0.837501
H	4.827540	0.470932	2.524695
H	4.834554	1.983343	1.621648
H	4.461304	-1.910170	1.049800
H	-0.619718	1.524261	-2.157201
H	-0.536082	2.645094	-0.780552
H	4.628101	-4.350752	-1.312180
H	5.635754	-3.510207	-0.131884
H	5.783206	-3.150502	-1.853143
H	2.422401	-1.360578	-2.048024
H	2.764435	-3.018554	-2.524145
H	3.858183	-1.738793	-3.001529
H	-4.912853	-1.461130	-1.289087
H	-4.033403	-2.485490	-0.187463
H	-3.616805	0.354139	3.083569
H	-4.883174	1.145041	2.184745
H	-6.256700	-0.500155	0.469739
H	-6.224493	-2.216454	0.809548
H	-4.382304	-1.852354	2.467428
H	-5.831886	-0.968391	2.892596

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	1.340339
O1	C14	1.421337
O2	C12	1.202410
O3	C23	1.198628
O4	C24	1.199440
N5	C24	1.392848
N5	C14	1.419984
N5	C23	1.394488
C6	C7	1.494774
C6	C10	1.510247
C6	C8	1.520077
C6	C9	1.509766
C7	C8	1.510873
C7	H25	1.086879
C7	C11	1.486708
C8	C12	1.477976
C8	H26	1.084239
C9	H27	1.091676
C9	H29	1.091539
C9	H28	1.087179
C10	H32	1.091105
C10	H31	1.092087
C10	H30	1.089720
C11	C13	1.333659
C11	H33	1.086836
C13	C15	1.498789
C13	C16	1.498297
C14	H35	1.090148
C14	H34	1.089886
C15	H37	1.089313
C15	H38	1.092958
C15	H36	1.092658
C16	H41	1.093126
C16	H39	1.087196
C16	H40	1.092690
C17	C23	1.488242
C17	C19	1.484488
C17	C18	1.332854
C18	C20	1.483890
C18	C24	1.487185
C19	H42	1.092313
C19	H43	1.094836
C19	C21	1.530661
C20	H45	1.094953
C20	H44	1.092324
C20	C22	1.530360
C21	H46	1.093765
C21	C22	1.529302
C21	H47	1.090861
C22	H48	1.093732
C22	H49	1.090843

Total SCF energy

	Value	Units
Total Energy	-1094.85320699	Eh
Nuclear Repulsion	2098.69121575	Eh
Electronic Energy	-3193.54442273	Eh
One Electron Energy	-5659.01178963	Eh
Two Electron Energy	2465.46736690	Eh
Potential Energy	-2184.94549795	Eh
Kinetic Energy	1090.09229097	Eh
Virial Ratio	2.00436744
Dispersion correction	-0.023724033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.15574	-15.23599	-1.08025
y	-14.82341	13.63250	-1.19091
z	8.36983	-7.37409	0.99574
μ [Debye]			4.80709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85320699	Eh
Final Single Point Energy	-1094.87693102
Nuclear Repulsion	2098.69121575	Eh
Dispersion correction	-0.023724033	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License