imazaquin_CONF2_gas

Title:	imazaquin_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430053
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_CONF2_gas
O	3.121332	2.801318	-0.174207
O	0.067792	-2.919056	1.458840
O	0.392243	-2.900562	-0.755723
N	1.654035	-0.360576	0.489601
N	1.091308	1.715152	-0.128323
N	-1.553406	1.028893	-0.014786
C	2.894513	0.401889	0.411964
C	3.819130	-0.264932	-0.636465
C	2.456649	1.813503	-0.005304
C	3.534477	0.454598	1.797919
C	3.186544	-0.299147	-2.024727
C	5.210404	0.358430	-0.697901
C	0.710836	0.426103	0.170589
C	-0.705315	0.045574	0.114186
C	-1.090303	-1.315341	0.213697
C	-2.874952	0.763339	-0.038129
C	-3.369563	-0.557844	0.075663
C	-2.425677	-1.597374	0.200180
C	-0.101362	-2.439135	0.231480
C	-3.785050	1.833725	-0.173975
C	-4.762387	-0.779717	0.049641
C	-5.129572	1.589993	-0.194912
C	-5.623214	0.273829	-0.083195
H	3.921211	-1.300233	-0.293370
H	4.373814	1.147101	1.817024
H	2.812613	0.780481	2.546491
H	3.889103	-0.535978	2.082871
H	2.217136	-0.796022	-2.022362
H	3.067190	0.703510	-2.441055
H	3.828366	-0.853216	-2.710530
H	5.810984	-0.163077	-1.444187
H	5.742865	0.282511	0.249588
H	5.173817	1.409977	-0.979271
H	0.455383	2.458101	-0.368680
H	-2.773161	-2.621376	0.271556
H	-3.389616	2.837013	-0.256752
H	-5.138825	-1.791465	0.134506
H	-5.825677	2.411573	-0.297930
H	-6.690791	0.101344	-0.103587
H	0.723542	-3.628682	1.419111

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	1.202543
O2	H40	0.967034
O2	C19	1.328665
O3	C19	1.196299
N4	C7	1.458138
N4	C13	1.268959
N5	C9	1.374395
N5	C13	1.376864
N5	H34	1.007048
N6	C16	1.348165
N6	C14	1.304917
C7	C9	1.535738
C7	C10	1.527483
C7	C8	1.548796
C8	C12	1.525778
C8	H24	1.095437
C8	C11	1.525977
C10	H25	1.088307
C10	H26	1.089792
C10	H27	1.090045
C11	H30	1.090529
C11	H28	1.089331
C11	H29	1.092198
C12	H33	1.089155
C12	H31	1.090692
C12	H32	1.089502
C13	C14	1.467470
C14	C15	1.417818
C15	C18	1.364899
C15	C19	1.497075
C16	C20	1.411545
C16	C17	1.415314
C17	C18	1.409627
C17	C21	1.410625
C18	H35	1.083706
C20	H36	1.081576
C20	C22	1.366595
C21	H37	1.082840
C21	C23	1.366978
C22	H38	1.081743
C22	C23	1.410124
C23	H39	1.081613

Total SCF energy

	Value	Units
Total Energy	-1048.12229704	Eh
Nuclear Repulsion	1917.26843802	Eh
Electronic Energy	-2965.39073507	Eh
One Electron Energy	-5234.48182761	Eh
Two Electron Energy	2269.09109255	Eh
Potential Energy	-2091.90386104	Eh
Kinetic Energy	1043.78156399	Eh
Virial Ratio	2.00415866
Dispersion correction	-0.020332756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.35917	-19.14693	-1.78776
y	0.68932	-1.39469	-0.70538
z	-2.43520	2.97286	0.53766
μ [Debye]			5.07261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.12229704	Eh
Final Single Point Energy	-1048.1426298
Nuclear Repulsion	1917.26843802	Eh
Dispersion correction	-0.020332756	Eh

Report data

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