Tetramethrin_RR_CONF241_water

Title:	Tetramethrin_RR_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408002
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_CONF241_water
O	-0.495320	1.480575	0.226491
O	-1.640390	3.170902	1.126915
O	2.156556	0.960900	2.284377
O	1.770974	1.061484	-2.238043
N	1.788207	1.381142	0.046434
C	-3.533778	0.875810	-0.609879
C	-2.788392	-0.235910	0.079189
C	-2.782352	1.145041	0.680314
C	-2.987982	1.398202	-1.915302
C	-5.039114	0.914102	-0.532026
C	-3.491746	-1.327699	0.790140
C	-1.604317	2.036241	0.706059
C	-3.487168	-2.617838	0.441132
C	0.691204	2.273906	0.172291
C	-4.227895	-3.639230	1.250014
C	-2.776355	-3.165423	-0.758247
C	3.289362	-0.292622	0.551868
C	3.179648	-0.260716	-0.777467
C	4.164856	-1.212565	1.315871
C	3.932763	-1.128409	-1.714862
C	4.643921	-2.336855	0.396535
C	5.081815	-1.808526	-0.968556
C	2.376477	0.723189	1.123569
C	2.182728	0.773900	-1.142326
H	-1.873169	-0.526363	-0.425207
H	-3.421996	1.302539	1.543170
H	-3.235349	2.453425	-2.048049
H	-1.907044	1.292460	-2.000942
H	-3.432584	0.850616	-2.748486
H	-5.407498	1.925006	-0.715691
H	-5.476191	0.261093	-1.290231
H	-5.417596	0.595547	0.438484
H	-4.060214	-1.040777	1.670530
H	0.814418	2.865779	1.077145
H	0.655915	2.941181	-0.687786
H	-4.735543	-3.197183	2.107057
H	-4.976209	-4.153753	0.641721
H	-3.549404	-4.411755	1.621369
H	-3.490732	-3.634238	-1.439961
H	-2.228384	-2.414380	-1.324170
H	-2.071524	-3.948462	-0.467815
H	5.013862	-0.650668	1.717572
H	3.630880	-1.612895	2.180625
H	3.252152	-1.872434	-2.140628
H	4.306292	-0.543483	-2.558284
H	5.466499	-2.871377	0.872724
H	3.834936	-3.060361	0.263217
H	5.478366	-2.622875	-1.575711
H	5.896437	-1.091592	-0.833935

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	1.428339
O1	C12	1.329896
O2	C12	1.210734
O3	C23	1.205134
O4	C24	1.205339
N5	C14	1.419959
N5	C24	1.391955
N5	C23	1.392546
C6	C7	1.505436
C6	C8	1.517143
C6	C10	1.507834
C6	C9	1.508282
C7	C8	1.506125
C7	H25	1.084625
C7	C11	1.480595
C8	H26	1.085574
C8	C12	1.477385
C9	H27	1.091928
C9	H28	1.089469
C9	H29	1.091658
C10	H30	1.091497
C10	H32	1.089319
C10	H31	1.091940
C11	H33	1.086539
C11	C13	1.336520
C13	C16	1.497870
C13	C15	1.498736
C14	H34	1.088235
C14	H35	1.089144
C15	H37	1.093036
C15	H36	1.089787
C15	H38	1.093183
C16	H40	1.088396
C16	H39	1.093095
C16	H41	1.092835
C17	C23	1.480565
C17	C18	1.334236
C17	C19	1.482054
C18	C24	1.482364
C18	C20	1.482829
C19	C21	1.529284
C19	H43	1.092334
C19	H42	1.094488
C20	C22	1.529658
C20	H45	1.092256
C20	H44	1.094569
C21	H47	1.093477
C21	H46	1.090461
C21	C22	1.527860
C22	H49	1.093493
C22	H48	1.090438

Solvation input


CPCM Dielectric	-0.03846974Eh
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	-1094.86814995	Eh
Nuclear Repulsion	2096.76465704	Eh
Electronic Energy	-3191.63280699	Eh
One Electron Energy	-5655.21548909	Eh
Two Electron Energy	2463.58268210	Eh
Potential Energy	-2184.91608254	Eh
Kinetic Energy	1090.04793259	Eh
Virial Ratio	2.00442202
Dispersion correction	-0.022899002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.74361	16.93113	1.18752
y	-22.19842	19.78724	-2.41118
z	-6.14405	5.22634	-0.91771
μ [Debye]			7.21897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86814995	Eh
Final Single Point Energy	-1094.89104895
CPCM Dielectric	-0.03846974	Eh
Nuclear Repulsion	2096.76465704	Eh
Dispersion correction	-0.022899002	Eh

Report data

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