Tetramethrin_RR_CONF63_water

Title:	Tetramethrin_RR_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464374
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_CONF63_water
O	-0.491440	1.498542	0.846867
O	-1.348612	2.270679	-1.079990
O	1.260900	0.383942	-1.609661
O	2.724697	1.259621	2.599645
N	1.786880	1.166450	0.492619
C	-4.029539	1.176027	0.176047
C	-3.516263	0.248414	-0.866946
C	-2.581005	0.703789	0.239847
C	-4.355666	2.599310	-0.201002
C	-4.919824	0.633410	1.267523
C	-3.928388	-1.176875	-0.949355
C	-1.447430	1.574481	-0.097481
C	-3.128586	-2.178733	-1.324460
C	0.754868	2.143916	0.629456
C	-3.626309	-3.589237	-1.398551
C	-1.687309	-1.989307	-1.684731
C	3.028519	-0.611650	-0.285551
C	3.465176	-0.344207	0.946020
C	3.558376	-1.680456	-1.166003
C	4.580048	-1.044318	1.627290
C	4.440858	-2.624008	-0.347161
C	5.364825	-1.862623	0.601029
C	1.931069	0.331445	-0.607569
C	2.659300	0.769780	1.500303
H	-3.310840	0.723149	-1.823641
H	-2.375181	-0.019688	1.020021
H	-5.409972	2.669313	-0.474789
H	-4.189722	3.275327	0.639502
H	-3.777900	2.962796	-1.047576
H	-5.961662	0.621380	0.941226
H	-4.651300	-0.380978	1.562525
H	-4.860755	1.263356	2.156605
H	-4.963128	-1.402280	-0.706868
H	0.971068	2.755610	1.501863
H	0.728345	2.784569	-0.248488
H	-4.671311	-3.673375	-1.101239
H	-3.529002	-3.986635	-2.411893
H	-3.036996	-4.245433	-0.752987
H	-1.466138	-2.461852	-2.644542
H	-1.394490	-0.943731	-1.753699
H	-1.038923	-2.472032	-0.948489
H	2.737127	-2.224366	-1.637802
H	4.128842	-1.226432	-1.981983
H	5.228220	-0.323327	2.130107
H	4.177624	-1.689662	2.413948
H	3.804952	-3.298225	0.232702
H	5.027526	-3.249119	-1.020844
H	6.004436	-1.191566	0.021433
H	6.027198	-2.557627	1.117788

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	1.420232
O1	C12	1.345911
O2	C12	1.208214
O3	C23	1.206678
O4	C24	1.205311
N5	C23	1.388682
N5	C14	1.428010
N5	C24	1.390644
C6	C7	1.487196
C6	C8	1.524903
C6	C10	1.509424
C6	C9	1.508065
C7	H25	1.087583
C7	C8	1.518902
C7	C11	1.485963
C8	C12	1.468634
C8	H26	1.083722
C9	H29	1.087485
C9	H27	1.091522
C9	H28	1.091322
C10	H32	1.091232
C10	H30	1.091806
C10	H31	1.090007
C11	H33	1.086413
C11	C13	1.335704
C13	C16	1.497650
C13	C15	1.497578
C14	H35	1.087164
C14	H34	1.087201
C15	H36	1.089726
C15	H37	1.092820
C15	H38	1.092994
C16	H40	1.087993
C16	H39	1.092453
C16	H41	1.093380
C17	C23	1.482404
C17	C18	1.333777
C17	C19	1.482663
C18	C24	1.482442
C18	C20	1.482304
C19	H43	1.094254
C19	H42	1.092192
C19	C21	1.529564
C20	C22	1.529284
C20	H45	1.094187
C20	H44	1.092145
C21	H47	1.090317
C21	H46	1.093246
C21	C22	1.527248
C22	H48	1.093321
C22	H49	1.090325

Solvation input


CPCM Dielectric	-0.03816863Eh
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	-1094.86833755	Eh
Nuclear Repulsion	2114.39597820	Eh
Electronic Energy	-3209.26431575	Eh
One Electron Energy	-5691.27092324	Eh
Two Electron Energy	2482.00660749	Eh
Potential Energy	-2184.91984071	Eh
Kinetic Energy	1090.05150316	Eh
Virial Ratio	2.00441891
Dispersion correction	-0.023962180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.93548	15.94146	1.00598
y	-17.17107	15.28535	-1.88572
z	-3.85511	4.44071	0.58560
μ [Debye]			5.63275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86833755	Eh
Final Single Point Energy	-1094.89229973
CPCM Dielectric	-0.03816863	Eh
Nuclear Repulsion	2114.3959782	Eh
Dispersion correction	-0.023962180	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License