imazaquin_CONF24_water

Title:	imazaquin_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430042
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_CONF24_water
O	3.515786	1.599619	-1.606097
O	0.919465	-2.178412	-1.052074
O	-0.728951	-2.842217	-2.402079
N	1.481453	0.399677	1.045440
N	1.410062	0.780019	-1.163431
N	-1.427165	0.784349	0.597945
C	2.764712	0.981386	0.665561
C	3.964770	0.087216	1.032627
C	2.674115	1.167797	-0.844442
C	2.874271	2.374684	1.290217
C	4.130605	-0.080193	2.537885
C	3.906161	-1.279299	0.357776
C	0.779502	0.337703	-0.012935
C	-0.657184	-0.036697	-0.061322
C	-1.157676	-1.132451	-0.816546
C	-2.768247	0.608726	0.569960
C	-3.368840	-0.432265	-0.176526
C	-2.517159	-1.303333	-0.873548
C	-0.313838	-2.127272	-1.520449
C	-3.589646	1.498176	1.292941
C	-4.774668	-0.565220	-0.191645
C	-4.949926	1.348461	1.262280
C	-5.548998	0.311115	0.516531
H	4.847032	0.613136	0.652682
H	2.084640	3.032222	0.923691
H	2.782989	2.319901	2.373133
H	3.835936	2.827643	1.048427
H	3.259639	-0.558117	2.987728
H	4.994184	-0.713569	2.745020
H	4.299473	0.866784	3.049726
H	4.816492	-1.838494	0.577507
H	3.831249	-1.213190	-0.729011
H	3.067353	-1.871950	0.723119
H	1.002041	0.797597	-2.088821
H	-2.945579	-2.122785	-1.437082
H	-3.127921	2.294485	1.861616
H	-5.222548	-1.366464	-0.765765
H	-5.578239	2.034015	1.815247
H	-6.626221	0.214787	0.507890
H	1.450820	-2.825155	-1.544422

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	1.214495
O2	C19	1.320237
O2	H40	0.971093
O3	C19	1.208609
N4	C7	1.459263
N4	C13	1.271508
N5	C9	1.360131
N5	C13	1.384518
N5	H34	1.011502
N6	C16	1.352822
N6	C14	1.304462
C7	C9	1.524161
C7	C10	1.530842
C7	C8	1.540914
C8	C11	1.523591
C8	C12	1.525196
C8	H24	1.095142
C10	H25	1.090970
C10	H27	1.090153
C10	H26	1.088136
C11	H29	1.090797
C11	H28	1.090574
C11	H30	1.089616
C12	H33	1.090096
C12	H31	1.090726
C12	H32	1.091370
C13	C14	1.485457
C14	C15	1.421806
C15	C18	1.371366
C15	C19	1.482299
C16	C20	1.410149
C16	C17	1.414785
C17	C21	1.412182
C17	C18	1.403553
C18	H35	1.082874
C20	H36	1.081984
C20	C22	1.368838
C21	H37	1.082683
C21	C23	1.367137
C22	H38	1.081912
C22	C23	1.411069
C23	H39	1.081556

Solvation input


CPCM Dielectric	-0.05260618Eh
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	-1048.14816853	Eh
Nuclear Repulsion	1915.04852481	Eh
Electronic Energy	-2963.19669334	Eh
One Electron Energy	-5230.04267130	Eh
Two Electron Energy	2266.84597796	Eh
Potential Energy	-2091.82860832	Eh
Kinetic Energy	1043.68043979	Eh
Virial Ratio	2.00428074
Dispersion correction	-0.020482802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.10614	-18.25588	-2.14974
y	2.48167	-3.11447	-0.63280
z	11.89668	-11.84758	0.04910
μ [Debye]			5.69738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.14816853	Eh
Final Single Point Energy	-1048.16865133
CPCM Dielectric	-0.05260618	Eh
Nuclear Repulsion	1915.04852481	Eh
Dispersion correction	-0.020482802	Eh

Report data

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