Tetramethrin_RR_CONF142_water

Title:	Tetramethrin_RR_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444012
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_CONF142_water
O	-0.663599	0.533668	1.015554
O	-0.498221	1.898774	-0.742450
O	2.353477	2.742437	0.023026
O	1.692650	-1.524157	1.451644
N	1.696203	0.721691	0.935725
C	-2.445973	-1.192635	-0.781209
C	-3.295440	-0.374672	0.141183
C	-2.246132	0.313090	-0.721426
C	-1.436160	-2.142561	-0.182221
C	-3.028845	-1.715040	-2.073109
C	-4.718793	-0.091722	-0.125083
C	-1.062224	0.991696	-0.173453
C	-5.714449	-0.085184	0.768036
C	0.495525	1.097165	1.613381
C	-7.117934	0.225148	0.341796
C	-5.562477	-0.371101	2.230411
C	3.557981	0.695273	-0.420957
C	3.380948	-0.553409	0.012605
C	4.641312	1.136960	-1.331455
C	4.254845	-1.704726	-0.318365
C	5.300770	-0.088833	-1.965604
C	5.555706	-1.191755	-0.939537
C	2.496624	1.554033	0.158790
C	2.181110	-0.579551	0.882418
H	-3.024807	-0.470628	1.186227
H	-2.633417	0.841702	-1.585377
H	-1.175561	-1.906111	0.845985
H	-1.854352	-3.150957	-0.181679
H	-0.519073	-2.170767	-0.773763
H	-2.229544	-1.975828	-2.769108
H	-3.612836	-2.618547	-1.887533
H	-3.675633	-0.995979	-2.573536
H	-4.971021	0.138307	-1.156204
H	0.501665	0.706201	2.627137
H	0.438609	2.183691	1.657616
H	-7.789099	-0.608351	0.564565
H	-7.509840	1.088845	0.885378
H	-7.187626	0.438350	-0.724640
H	-6.190957	-1.216632	2.520920
H	-4.543281	-0.598930	2.534680
H	-5.903926	0.481322	2.823018
H	4.244176	1.807719	-2.096668
H	5.373087	1.722153	-0.765733
H	4.456580	-2.298193	0.576200
H	3.729579	-2.369811	-1.010934
H	4.653955	-0.474945	-2.758293
H	6.237132	0.205784	-2.440534
H	6.203747	-0.805863	-0.147765
H	6.089227	-2.021271	-1.404625

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	1.420737
O1	C12	1.335076
O2	C12	1.210226
O3	C23	1.204669
O4	C24	1.206189
N5	C23	1.391796
N5	C14	1.428925
N5	C24	1.389679
C6	C7	1.497152
C6	C9	1.510254
C6	C10	1.510514
C6	C8	1.520105
C7	C11	1.475429
C7	C8	1.522550
C7	H25	1.083774
C8	H26	1.084358
C8	C12	1.470516
C9	H28	1.091672
C9	H27	1.086751
C9	H29	1.091680
C10	H32	1.088949
C10	H31	1.091700
C10	H30	1.091470
C11	C13	1.337548
C11	H33	1.086160
C13	C16	1.497793
C13	C15	1.499252
C14	H34	1.086550
C14	H35	1.088915
C15	H37	1.093181
C15	H38	1.089770
C15	H36	1.093073
C16	H41	1.092884
C16	H40	1.087771
C16	H39	1.092843
C17	C19	1.482464
C17	C23	1.483258
C17	C18	1.333613
C18	C20	1.482824
C18	C24	1.482184
C19	H42	1.092330
C19	H43	1.094526
C19	C21	1.529575
C20	H44	1.092313
C20	H45	1.094484
C20	C22	1.530109
C21	H47	1.090473
C21	C22	1.527823
C21	H46	1.093530
C22	H49	1.090435
C22	H48	1.093514

Solvation input


CPCM Dielectric	-0.04232573Eh
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	-1094.86836498	Eh
Nuclear Repulsion	2107.09954827	Eh
Electronic Energy	-3201.96791325	Eh
One Electron Energy	-5676.67716519	Eh
Two Electron Energy	2474.70925194	Eh
Potential Energy	-2184.91379812	Eh
Kinetic Energy	1090.04543313	Eh
Virial Ratio	2.00442452
Dispersion correction	-0.023809966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.95545	19.50654	0.55109
y	-13.52113	11.94881	-1.57233
z	-5.67269	5.68269	0.01000
μ [Debye]			4.23498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86836498	Eh
Final Single Point Energy	-1094.89217495
CPCM Dielectric	-0.04232573	Eh
Nuclear Repulsion	2107.09954827	Eh
Dispersion correction	-0.023809966	Eh

Report data

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