Tetramethrin_RR_CONF23_water

Title:	Tetramethrin_RR_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464357
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_CONF23_water
O	-0.606680	1.321825	1.494453
O	-0.212425	-0.865519	1.225627
O	2.758940	-0.535043	2.091928
O	1.100685	2.791075	-0.525774
N	1.721701	1.272218	1.093408
C	-2.302202	-0.029124	-1.123066
C	-2.772304	-1.148949	-0.251935
C	-2.238407	0.104302	0.392853
C	-1.029834	-0.206346	-1.915537
C	-3.315844	0.853176	-1.807942
C	-4.209219	-1.506656	-0.119682
C	-0.932653	0.092549	1.071982
C	-4.757401	-2.048289	0.970768
C	0.685838	1.534173	2.046100
C	-6.209812	-2.410884	1.020085
C	-3.985277	-2.335246	2.221275
C	3.248328	0.109410	-0.185613
C	2.765887	1.086017	-0.955067
C	4.279040	-0.872757	-0.598636
C	3.156240	1.334153	-2.363976
C	4.940411	-0.403074	-1.895642
C	3.915555	0.118880	-2.901114
C	2.584118	0.179256	1.137661
C	1.768628	1.851628	-0.169683
H	-2.085920	-1.991189	-0.203727
H	-2.960282	0.794069	0.817314
H	-0.537538	0.753631	-2.085696
H	-0.314308	-0.872583	-1.435236
H	-1.260986	-0.632317	-2.893672
H	-4.212912	1.002726	-1.207444
H	-2.888351	1.836267	-2.012820
H	-3.620535	0.420607	-2.763017
H	-4.841249	-1.336475	-0.986762
H	0.856435	0.916850	2.927315
H	0.692935	2.578866	2.344182
H	-6.725135	-2.174845	0.089244
H	-6.340696	-3.477636	1.218429
H	-6.717055	-1.882529	1.831449
H	-4.055257	-3.394370	2.481791
H	-2.929834	-2.079732	2.145439
H	-4.403999	-1.784022	3.067371
H	5.019738	-1.003078	0.193569
H	3.807577	-1.851138	-0.735672
H	2.270977	1.540662	-2.970166
H	3.775964	2.234651	-2.416454
H	5.658392	0.388999	-1.666177
H	5.508898	-1.224713	-2.332628
H	3.200640	-0.675194	-3.134092
H	4.408919	0.381397	-3.837431

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	1.340097
O1	C14	1.421270
O2	C12	1.208400
O3	C23	1.204745
O4	C24	1.206445
N5	C24	1.390438
N5	C14	1.431522
N5	C23	1.392942
C6	C7	1.494615
C6	C8	1.523116
C6	C9	1.509417
C6	C10	1.508303
C7	C8	1.507128
C7	C11	1.486664
C7	H25	1.087573
C8	C12	1.471852
C8	H26	1.084919
C9	H27	1.092184
C9	H29	1.091618
C9	H28	1.089283
C10	H30	1.089814
C10	H31	1.091418
C10	H32	1.091843
C11	C13	1.335272
C11	H33	1.086394
C13	C15	1.497800
C13	C16	1.497427
C14	H34	1.089372
C14	H35	1.086410
C15	H37	1.092900
C15	H36	1.089834
C15	H38	1.093054
C16	H39	1.092936
C16	H40	1.088576
C16	H41	1.093185
C17	C19	1.482433
C17	C23	1.482264
C17	C18	1.333630
C18	C20	1.482893
C18	C24	1.482401
C19	H42	1.092340
C19	C21	1.529784
C19	H43	1.094662
C20	H45	1.094399
C20	H44	1.092613
C20	C22	1.530348
C21	C22	1.527658
C21	H47	1.090516
C21	H46	1.093403
C22	H49	1.090419
C22	H48	1.093588

Solvation input


CPCM Dielectric	-0.03823292Eh
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	-1094.86710373	Eh
Nuclear Repulsion	2160.71554600	Eh
Electronic Energy	-3255.58264974	Eh
One Electron Energy	-5784.03057191	Eh
Two Electron Energy	2528.44792217	Eh
Potential Energy	-2184.91128221	Eh
Kinetic Energy	1090.04417848	Eh
Virial Ratio	2.00442452
Dispersion correction	-0.025909342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.55175	17.75527	0.20352
y	-11.13849	11.36106	0.22256
z	-13.01393	11.66846	-1.34547
μ [Debye]			3.50477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86710373	Eh
Final Single Point Energy	-1094.89301307
CPCM Dielectric	-0.03823292	Eh
Nuclear Repulsion	2160.715546	Eh
Dispersion correction	-0.025909342	Eh

Report data

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