imazaquin_CONF5_water

Title:	imazaquin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430040
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazaquin_CONF5_water
O	3.132932	2.919603	0.066672
O	0.521549	-2.446876	-1.229642
O	0.087332	-3.186534	0.839043
N	1.686656	-0.287155	0.499920
N	1.111357	1.819079	0.000771
N	-1.535868	1.089852	0.085366
C	2.913243	0.498184	0.503007
C	3.902104	-0.013736	-0.572038
C	2.458628	1.914702	0.163078
C	3.532301	0.507607	1.899218
C	4.348436	-1.445718	-0.303957
C	3.340182	0.103721	-1.985596
C	0.737813	0.503867	0.196365
C	-0.671709	0.111034	0.084036
C	-1.042389	-1.256098	0.029814
C	-2.855731	0.809820	0.047497
C	-3.330957	-0.523842	0.030748
C	-2.375459	-1.558367	0.027198
C	-0.065034	-2.381798	-0.045545
C	-3.783260	1.873733	0.032594
C	-4.720472	-0.768690	0.001812
C	-5.124902	1.608660	0.002126
C	-5.598808	0.279823	-0.012890
H	4.778541	0.638526	-0.498687
H	2.862800	0.971472	2.624409
H	3.739269	-0.505360	2.238822
H	4.469147	1.064735	1.894896
H	5.053023	-1.762276	-1.074247
H	4.851965	-1.556665	0.656102
H	3.506519	-2.139390	-0.326565
H	4.082670	-0.235923	-2.708479
H	3.084004	1.128979	-2.257117
H	2.451343	-0.514228	-2.120219
H	0.479449	2.574977	-0.223918
H	-2.710257	-2.588289	-0.007307
H	-3.413951	2.890685	0.046768
H	-5.075366	-1.791337	-0.012160
H	-5.834722	2.425016	-0.009896
H	-6.664263	0.095215	-0.037312
H	1.150248	-3.186682	-1.255354

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	C9	1.214004
O2	C19	1.323027
O2	H40	0.971204
O3	C19	1.205534
N4	C7	1.456462
N4	C13	1.272071
N5	C9	1.360377
N5	H34	1.010532
N5	C13	1.381150
N6	C14	1.305702
N6	C16	1.349774
C7	C8	1.547782
C7	C9	1.526024
C7	C10	1.527327
C8	C12	1.525680
C8	H24	1.094974
C8	C11	1.523697
C10	H27	1.089996
C10	H25	1.090552
C10	H26	1.088241
C11	H30	1.091108
C11	H29	1.089754
C11	H28	1.090871
C12	H32	1.091103
C12	H31	1.090507
C12	H33	1.090880
C13	C14	1.467545
C14	C15	1.417531
C15	C18	1.366912
C15	C19	1.492683
C16	C20	1.411539
C16	C17	1.415901
C17	C21	1.411219
C17	C18	1.408272
C18	H35	1.083522
C20	H36	1.082027
C20	C22	1.367916
C21	H37	1.082567
C21	C23	1.367871
C22	H38	1.081862
C22	C23	1.410893
C23	H39	1.081606

Solvation input


CPCM Dielectric	-0.04589028Eh
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	-1048.15005459	Eh
Nuclear Repulsion	1925.50007526	Eh
Electronic Energy	-2973.65012986	Eh
One Electron Energy	-5251.19702503	Eh
Two Electron Energy	2277.54689517	Eh
Potential Energy	-2091.84944091	Eh
Kinetic Energy	1043.69938632	Eh
Virial Ratio	2.00426432
Dispersion correction	-0.020806040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.12318	-18.47740	-2.35422
y	-2.05128	1.26523	-0.78606
z	-2.93869	1.84488	-1.09381
μ [Debye]			6.89415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.15005459	Eh
Final Single Point Energy	-1048.17086063
CPCM Dielectric	-0.04589028	Eh
Nuclear Repulsion	1925.50007526	Eh
Dispersion correction	-0.020806040	Eh

Report data

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