imazaquin_CONF4_gas

Title:	imazaquin_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430051
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_CONF4_gas
O	3.101616	2.812856	-0.075780
O	0.456885	-2.711400	-0.868581
O	-0.043884	-3.173632	1.263752
N	1.663728	-0.390947	0.433948
N	1.084028	1.702317	-0.103782
N	-1.542929	1.010464	-0.046995
C	2.895392	0.387933	0.399277
C	3.832625	-0.213956	-0.677063
C	2.445449	1.811621	0.042161
C	3.527168	0.378329	1.789697
C	3.213742	-0.166260	-2.071663
C	5.221401	0.417646	-0.691471
C	0.713707	0.397464	0.140539
C	-0.703597	0.018156	0.075065
C	-1.106598	-1.337103	0.193591
C	-2.867824	0.762553	-0.051559
C	-3.378695	-0.548787	0.099352
C	-2.446659	-1.597525	0.229888
C	-0.153158	-2.485011	0.291286
C	-3.765004	1.842310	-0.198132
C	-4.774756	-0.751451	0.103155
C	-5.112863	1.616735	-0.193766
C	-5.622888	0.310754	-0.041950
H	3.938652	-1.266659	-0.392211
H	2.797883	0.662058	2.547968
H	3.885489	-0.622738	2.029779
H	4.361054	1.075211	1.847524
H	3.854358	-0.690847	-2.781670
H	2.234908	-0.643434	-2.105320
H	3.112608	0.858989	-2.433805
H	5.829670	-0.053372	-1.464767
H	5.747754	0.285915	0.253199
H	5.180116	1.484432	-0.907383
H	0.439537	2.448385	-0.309204
H	-2.802774	-2.614925	0.340764
H	-3.357591	2.838031	-0.309423
H	-5.163717	-1.755265	0.219804
H	-5.799261	2.445280	-0.305951
H	-6.692978	0.153345	-0.040459
H	1.102919	-3.418685	-0.741649

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	1.202887
O2	C19	1.329923
O2	H40	0.966294
O3	C19	1.196591
N4	C7	1.457687
N4	C13	1.268945
N5	C9	1.373577
N5	C13	1.378213
N5	H34	1.007067
N6	C16	1.347897
N6	C14	1.305393
C7	C9	1.535209
C7	C10	1.527253
C7	C8	1.548930
C8	H24	1.095703
C8	C11	1.526499
C8	C12	1.525722
C10	H27	1.088280
C10	H25	1.089648
C10	H26	1.090031
C11	H28	1.090729
C11	H29	1.089470
C11	H30	1.092021
C12	H32	1.089404
C12	H33	1.089199
C12	H31	1.090796
C13	C14	1.468643
C14	C15	1.418868
C15	C19	1.495421
C15	C18	1.365614
C16	C20	1.411485
C16	C17	1.415407
C17	C21	1.410700
C17	C18	1.409107
C18	H35	1.083612
C20	C22	1.366612
C20	H36	1.081587
C21	H37	1.082839
C21	C23	1.366990
C22	C23	1.410234
C22	H38	1.081765
C23	H39	1.081606

Total SCF energy

	Value	Units
Total Energy	-1048.12257302	Eh
Nuclear Repulsion	1917.23356012	Eh
Electronic Energy	-2965.35613314	Eh
One Electron Energy	-5234.24514333	Eh
Two Electron Energy	2268.88901019	Eh
Potential Energy	-2091.90281133	Eh
Kinetic Energy	1043.78023831	Eh
Virial Ratio	2.00416020
Dispersion correction	-0.020385268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.83818	-19.43397	-1.59580
y	1.35253	-1.84933	-0.49680
z	-4.14893	3.55934	-0.58959
μ [Debye]			4.50479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.12257302	Eh
Final Single Point Energy	-1048.14295829
Nuclear Repulsion	1917.23356012	Eh
Dispersion correction	-0.020385268	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License