Tetramethrin_RR_CONF86_water

Title:	Tetramethrin_RR_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464389
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_RR_CONF86_water
O	-0.516164	1.688221	1.327272
O	-0.573091	1.560261	-0.905133
O	2.386751	2.265455	-1.173948
O	1.651996	-0.192881	2.582057
N	1.776269	1.316369	0.845807
C	-3.633241	1.123413	-0.512695
C	-3.001717	-0.232053	-0.554492
C	-2.450431	0.826560	0.392788
C	-3.488446	2.016246	-1.720328
C	-4.956940	1.308581	0.190786
C	-3.642259	-1.428091	0.023090
C	-1.111798	1.387142	0.162649
C	-3.725777	-2.639269	-0.537561
C	0.789969	2.245484	1.298284
C	-4.413142	-3.764668	0.176101
C	-3.177901	-3.002301	-1.883205
C	3.273174	0.138905	-0.448564
C	3.051415	-0.592455	0.644237
C	4.199881	-0.223232	-1.547364
C	3.658192	-1.916330	0.921219
C	5.094617	-1.377704	-1.095221
C	4.302295	-2.455607	-0.357512
C	2.452730	1.371079	-0.368856
C	2.093302	0.137072	1.508949
H	-2.381399	-0.397770	-1.428760
H	-2.702943	0.691654	1.438379
H	-4.361668	1.889664	-2.363523
H	-3.443564	3.067907	-1.431690
H	-2.610951	1.792032	-2.321865
H	-5.029092	0.742656	1.118308
H	-5.111323	2.360938	0.435853
H	-5.778501	0.996176	-0.457031
H	-4.087938	-1.298686	1.005080
H	0.991203	2.533254	2.326845
H	0.834115	3.137084	0.673983
H	-5.252484	-4.146306	-0.411017
H	-3.731980	-4.607320	0.323598
H	-4.793507	-3.463570	1.152578
H	-3.978449	-3.359032	-2.536094
H	-2.678816	-2.181797	-2.393834
H	-2.464356	-3.825901	-1.797492
H	3.621181	-0.501719	-2.433255
H	4.797128	0.644099	-1.837988
H	4.399771	-1.819240	1.719403
H	2.899385	-2.606857	1.296585
H	5.599562	-1.808819	-1.960220
H	5.876430	-0.989483	-0.436715
H	4.950836	-3.296979	-0.112330
H	3.520141	-2.842900	-1.016515

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	1.342302
O1	C14	1.420340
O2	C12	1.208443
O3	C23	1.205170
O4	C24	1.206309
N5	C24	1.389607
N5	C14	1.428558
N5	C23	1.391402
C6	C7	1.495947
C6	C9	1.508805
C6	C10	1.510414
C6	C8	1.518901
C7	C8	1.523784
C7	H25	1.084712
C7	C11	1.474585
C8	C12	1.469406
C8	H26	1.084077
C9	H28	1.091475
C9	H29	1.087252
C9	H27	1.091897
C10	H32	1.091891
C10	H31	1.091489
C10	H30	1.088933
C11	H33	1.086131
C11	C13	1.337257
C13	C16	1.497571
C13	C15	1.499436
C14	H35	1.089335
C14	H34	1.086851
C15	H36	1.093092
C15	H38	1.090342
C15	H37	1.093526
C16	H40	1.087683
C16	H39	1.092885
C16	H41	1.093074
C17	C23	1.482476
C17	C19	1.482326
C17	C18	1.333521
C18	C20	1.482411
C18	C24	1.482537
C19	C21	1.528984
C19	H42	1.094190
C19	H43	1.092442
C20	C22	1.529981
C20	H44	1.093830
C20	H45	1.092481
C21	C22	1.527699
C21	H47	1.093425
C21	H46	1.090437
C22	H48	1.090241
C22	H49	1.093639

Solvation input


CPCM Dielectric	-0.04088344Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86974780	Eh
Nuclear Repulsion	2105.59295109	Eh
Electronic Energy	-3200.46269889	Eh
One Electron Energy	-5673.97840958	Eh
Two Electron Energy	2473.51571069	Eh
Potential Energy	-2184.91708078	Eh
Kinetic Energy	1090.04733298	Eh
Virial Ratio	2.00442404
Dispersion correction	-0.022601181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.19453	19.46651	0.27198
y	-17.94990	16.58153	-1.36837
z	-9.64780	9.75939	0.11159
μ [Debye]			3.55749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8697478	Eh
Final Single Point Energy	-1094.89234898
CPCM Dielectric	-0.04088344	Eh
Nuclear Repulsion	2105.59295109	Eh
Dispersion correction	-0.022601181	Eh

Report data

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