imazethapyr_CONF20_water

Title:	imazethapyr_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430014
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_CONF20_water
O	3.287137	2.523721	0.064848
O	-0.371876	-2.050238	1.343979
O	-0.885563	-2.893225	-0.667955
N	1.260130	-0.324262	-0.512204
N	1.101173	1.823100	0.090100
N	-1.655793	1.664283	-0.332295
C	2.624290	0.173939	-0.377980
C	3.302203	-0.580900	0.801710
C	2.445248	1.654875	-0.042511
C	3.374187	0.036493	-1.697224
C	3.296441	-2.090570	0.579342
C	4.725970	-0.116476	1.088568
C	0.475894	0.629247	-0.205491
C	-0.986266	0.527232	-0.191744
C	-1.621913	-0.707784	-0.098424
C	-3.713184	0.438238	-0.389152
C	-3.002635	-0.741878	-0.221725
C	-2.975438	1.617982	-0.417000
C	-5.208453	0.453663	-0.476988
C	-0.899428	-1.991588	0.132598
C	-5.853607	0.549567	0.903330
H	2.692054	-0.372172	1.687791
H	2.851713	0.562019	-2.496895
H	4.377186	0.454209	-1.624477
H	3.461498	-1.009661	-1.986250
H	2.304004	-2.479867	0.358891
H	3.961111	-2.381497	-0.235809
H	3.653835	-2.592593	1.479580
H	4.793015	0.940816	1.337245
H	5.391468	-0.308965	0.245842
H	5.118839	-0.671387	1.941633
H	0.630706	2.694627	0.290046
H	-3.529562	-1.687659	-0.169979
H	-3.481654	2.570771	-0.526388
H	-5.528507	1.297971	-1.090028
H	-5.551207	-0.452633	-0.979166
H	-5.574963	-0.298782	1.529449
H	-6.940327	0.559994	0.818986
H	-5.548853	1.460991	1.418876
H	0.096977	-2.890852	1.469395

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	1.214577
O2	H40	0.970662
O2	C20	1.322571
O3	C20	1.205830
N4	C7	1.458476
N4	C13	1.272116
N5	H32	1.010385
N5	C9	1.361037
N5	C13	1.379722
N6	C18	1.323171
N6	C14	1.326991
C7	C9	1.528976
C7	C10	1.523693
C7	C8	1.555962
C8	C11	1.525970
C8	H22	1.095896
C8	C12	1.524824
C10	H24	1.088938
C10	H23	1.090243
C10	H25	1.088851
C11	H28	1.090956
C11	H26	1.088615
C11	H27	1.091282
C12	H30	1.090929
C12	H29	1.088210
C12	H31	1.090868
C13	C14	1.465779
C14	C15	1.392128
C15	C20	1.491143
C15	C17	1.386636
C16	C19	1.497926
C16	C17	1.387655
C16	C18	1.391704
C17	H33	1.083896
C18	H34	1.084448
C19	H35	1.091379
C19	C21	1.526663
C19	H36	1.091346
C21	H39	1.090576
C21	H38	1.090038
C21	H37	1.090579

Solvation input


CPCM Dielectric	-0.04528272Eh
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	-973.13683086	Eh
Nuclear Repulsion	1723.66158458	Eh
Electronic Energy	-2696.79841544	Eh
One Electron Energy	-4747.68682479	Eh
Two Electron Energy	2050.88840936	Eh
Potential Energy	-1942.09263605	Eh
Kinetic Energy	968.95580519	Eh
Virial Ratio	2.00431498
Dispersion correction	-0.020105744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.18088	-5.77797	-2.59709
y	-4.28728	3.88966	-0.39762
z	3.42035	-2.34542	1.07494
μ [Debye]			7.21552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.13683086	Eh
Final Single Point Energy	-973.1569366
CPCM Dielectric	-0.04528272	Eh
Nuclear Repulsion	1723.66158458	Eh
Dispersion correction	-0.020105744	Eh

Report data

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