imazethapyr_CONF25_water

Title:	imazethapyr_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430012
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazethapyr_CONF25_water
O	3.424970	2.508009	-0.139263
O	-0.319386	-2.125297	1.293219
O	-0.910963	-2.782442	-0.763279
N	1.325297	-0.324593	-0.494686
N	1.214287	1.868873	-0.059199
N	-1.538893	1.748619	-0.169701
C	2.692147	0.175273	-0.491523
C	3.521944	-0.495822	0.629015
C	2.550780	1.667637	-0.208300
C	3.327718	-0.004318	-1.868036
C	2.959179	-0.215276	2.019384
C	3.663082	-1.997469	0.412788
C	0.565370	0.660267	-0.226280
C	-0.893378	0.587280	-0.116235
C	-1.559459	-0.626834	-0.003446
C	-3.633943	0.587125	-0.062348
C	-2.949141	-0.616118	0.002684
C	-2.857850	1.744176	-0.135418
C	-5.131956	0.697239	-0.049773
C	-0.872648	-1.947958	0.106048
C	-5.882886	-0.621442	-0.014094
H	4.518039	-0.044949	0.569295
H	3.311904	-1.049785	-2.169350
H	2.792218	0.568421	-2.626103
H	4.363983	0.333290	-1.854873
H	3.592427	-0.681930	2.774824
H	2.922316	0.849346	2.256078
H	1.955186	-0.623443	2.142655
H	2.691894	-2.494489	0.409602
H	4.250760	-2.433264	1.221813
H	4.171202	-2.241724	-0.519647
H	0.759225	2.752022	0.124287
H	-3.486612	-1.552950	0.078677
H	-3.340515	2.714829	-0.172716
H	-5.422092	1.308254	0.809320
H	-5.438175	1.269528	-0.929420
H	-6.956592	-0.437809	-0.020996
H	-5.656211	-1.196111	0.884858
H	-5.651449	-1.244502	-0.878957
H	0.118669	-2.991047	1.337970

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	1.214578
O2	H40	0.971297
O2	C20	1.321712
O3	C20	1.205637
N4	C7	1.455388
N4	C13	1.272588
N5	H32	1.010297
N5	C9	1.359758
N5	C13	1.381933
N6	C18	1.319410
N6	C14	1.329758
C7	C9	1.525566
C7	C10	1.526758
C7	C8	1.547429
C8	C11	1.525954
C8	C12	1.523686
C8	H22	1.095015
C10	H25	1.089953
C10	H24	1.090622
C10	H23	1.088137
C11	H27	1.091239
C11	H26	1.090623
C11	H28	1.090779
C12	H30	1.090781
C12	H31	1.089624
C12	H29	1.090984
C13	C14	1.464713
C14	C15	1.389409
C15	C17	1.389737
C15	C20	1.493006
C16	C18	1.395144
C16	C19	1.502107
C16	C17	1.385993
C17	H33	1.082730
C18	H34	1.084677
C19	H35	1.093416
C19	H36	1.093190
C19	C21	1.517922
C21	H37	1.089318
C21	H39	1.090759
C21	H38	1.090752

Solvation input


CPCM Dielectric	-0.04506158Eh
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	-973.13853405	Eh
Nuclear Repulsion	1735.25561646	Eh
Electronic Energy	-2708.39415051	Eh
One Electron Energy	-4770.97186731	Eh
Two Electron Energy	2062.57771680	Eh
Potential Energy	-1942.09313671	Eh
Kinetic Energy	968.95460265	Eh
Virial Ratio	2.00431798
Dispersion correction	-0.020376145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09833	-2.56059	-2.65892
y	-6.49659	6.14642	-0.35017
z	3.25668	-2.12719	1.12949
μ [Debye]			7.39667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.13853405	Eh
Final Single Point Energy	-973.1589102
CPCM Dielectric	-0.04506158	Eh
Nuclear Repulsion	1735.25561646	Eh
Dispersion correction	-0.020376145	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License