imazethapyr_CONF9_water

Title:	imazethapyr_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430006
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_CONF9_water
O	3.336609	2.556865	-0.106009
O	-0.191125	-2.265618	1.256867
O	-0.874869	-2.834122	-0.796878
N	1.303833	-0.318326	-0.498184
N	1.150105	1.848315	0.044438
N	-1.599953	1.642278	0.070465
C	2.654548	0.221839	-0.530759
C	3.548794	-0.471340	0.525637
C	2.483526	1.695025	-0.174426
C	3.238292	0.119137	-1.937462
C	3.039947	-0.263413	1.949295
C	3.719299	-1.958547	0.241204
C	0.529414	0.628539	-0.147659
C	-0.919753	0.502997	0.027942
C	-1.541148	-0.741053	0.106134
C	-3.648101	0.411367	0.212830
C	-2.925823	-0.773294	0.177537
C	-2.918048	1.594955	0.167749
C	-5.145016	0.422925	0.250788
C	-0.811765	-2.043862	0.111447
C	-5.738740	0.382137	-1.155208
H	4.529126	0.009504	0.442960
H	3.240442	-0.912995	-2.282004
H	2.656911	0.706545	-2.648949
H	4.264346	0.486575	-1.950528
H	2.054451	-0.706478	2.098650
H	3.719096	-0.740123	2.657042
H	2.983003	0.789365	2.230581
H	2.762117	-2.481518	0.258703
H	4.352785	-2.409965	1.005956
H	4.192544	-2.150465	-0.721305
H	0.680026	2.706119	0.297220
H	-3.445060	-1.723221	0.230262
H	-3.430468	2.549639	0.212269
H	-5.501723	-0.433937	0.824735
H	-5.490192	1.319839	0.768272
H	-5.423421	-0.513920	-1.691022
H	-5.427553	1.248616	-1.739836
H	-6.827924	0.380527	-1.112734
H	0.270623	-3.119652	1.232521

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	0.971174
O2	C20	1.321498
O3	C20	1.205631
N4	C7	1.455084
N4	C13	1.272457
N5	H32	1.010297
N5	C9	1.359930
N5	C13	1.382032
N6	C18	1.322527
N6	C14	1.327570
C7	C9	1.525286
C7	C10	1.526472
C7	C8	1.547949
C8	C11	1.526093
C8	C12	1.523732
C8	H22	1.095033
C10	H25	1.089940
C10	H24	1.090535
C10	H23	1.088122
C11	H28	1.091195
C11	H27	1.090597
C11	H26	1.090787
C12	H29	1.090872
C12	H31	1.089595
C12	H30	1.090838
C13	C14	1.465156
C14	C15	1.392805
C15	C17	1.386890
C15	C20	1.493097
C16	C18	1.391363
C16	C19	1.497441
C16	C17	1.387931
C17	H33	1.083858
C18	H34	1.084425
C19	C21	1.526760
C19	H36	1.091509
C19	H35	1.091269
C21	H38	1.090602
C21	H39	1.090013
C21	H37	1.090615

Solvation input


CPCM Dielectric	-0.04507914Eh
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	-973.13927751	Eh
Nuclear Repulsion	1735.48743953	Eh
Electronic Energy	-2708.62671704	Eh
One Electron Energy	-4771.39337223	Eh
Two Electron Energy	2062.76665519	Eh
Potential Energy	-1942.09730949	Eh
Kinetic Energy	968.95803198	Eh
Virial Ratio	2.00431520
Dispersion correction	-0.020521153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48517	-3.00329	-2.51812
y	-4.42501	3.88251	-0.54250
z	0.21360	0.97169	1.18529
μ [Debye]			7.20730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.13927751	Eh
Final Single Point Energy	-973.15979866
CPCM Dielectric	-0.04507914	Eh
Nuclear Repulsion	1735.48743953	Eh
Dispersion correction	-0.020521153	Eh

Report data

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