imazethapyr_CONF22_gas

Title:	imazethapyr_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430033
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_CONF22_gas
O	3.190789	2.491159	0.324410
O	-0.245081	-2.584954	0.773500
O	-0.927040	-2.907876	-1.334397
N	1.300319	-0.410511	-0.455606
N	1.036411	1.676492	0.308143
N	-1.671182	1.408472	0.208663
C	2.630550	0.181950	-0.387403
C	3.503494	-0.657370	0.577432
C	2.396346	1.608888	0.129129
C	3.217182	0.240887	-1.796943
C	4.963358	-0.216501	0.613337
C	2.925993	-0.695230	1.989875
C	0.477756	0.468529	-0.053568
C	-0.978969	0.297914	0.011151
C	-1.595153	-0.938508	-0.187292
C	-3.717968	0.198696	-0.047479
C	-2.976569	-0.962219	-0.243021
C	-2.993671	1.359233	0.195404
C	-5.221111	0.151780	-0.099728
C	-0.863244	-2.230913	-0.349307
C	-5.932747	1.486006	0.056119
H	3.464265	-1.674137	0.170716
H	4.144196	0.810672	-1.814266
H	3.413849	-0.767385	-2.161787
H	2.518725	0.714567	-2.486575
H	5.070807	0.809048	0.963639
H	5.522419	-0.859706	1.294448
H	5.444456	-0.289860	-0.361309
H	1.892623	-1.039686	2.003710
H	2.971302	0.284199	2.470717
H	3.505419	-1.379563	2.611062
H	0.509034	2.483518	0.599526
H	-3.486866	-1.900737	-0.428157
H	-3.497434	2.301001	0.377109
H	-5.515512	-0.304455	-1.049015
H	-5.571404	-0.536368	0.675098
H	-7.010213	1.345502	-0.015595
H	-5.643694	2.193437	-0.721653
H	-5.730570	1.946625	1.023494
H	0.256544	-3.393813	0.605019

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	1.203194
O2	H40	0.966575
O2	C20	1.329724
O3	C20	1.196976
N4	C7	1.457798
N4	C13	1.269234
N5	H32	1.007135
N5	C9	1.373332
N5	C13	1.379168
N6	C18	1.323472
N6	C14	1.323446
C7	C9	1.535516
C7	C10	1.527879
C7	C8	1.548353
C8	C11	1.525404
C8	C12	1.526413
C8	H22	1.095797
C10	H23	1.088260
C10	H25	1.089866
C10	H24	1.090138
C11	H26	1.089040
C11	H27	1.090951
C11	H28	1.089390
C12	H31	1.090834
C12	H29	1.089355
C12	H30	1.092036
C13	C14	1.468110
C14	C15	1.395637
C15	C17	1.382743
C15	C20	1.494072
C16	C18	1.389404
C16	C19	1.504782
C16	C17	1.391270
C17	H33	1.084202
C18	H34	1.083384
C19	H36	1.093896
C19	H35	1.093603
C19	C21	1.520156
C21	H39	1.090348
C21	H38	1.090385
C21	H37	1.088952

Total SCF energy

	Value	Units
Total Energy	-973.11194777	Eh
Nuclear Repulsion	1722.13269235	Eh
Electronic Energy	-2695.24464012	Eh
One Electron Energy	-4744.40203806	Eh
Two Electron Energy	2049.15739794	Eh
Potential Energy	-1942.13122192	Eh
Kinetic Energy	969.01927415	Eh
Virial Ratio	2.00422352
Dispersion correction	-0.019838288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.53069	-4.35906	-1.82837
y	1.05629	-1.48307	-0.42678
z	3.16492	-2.65377	0.51116
μ [Debye]			4.94598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.11194777	Eh
Final Single Point Energy	-973.13178606
Nuclear Repulsion	1722.13269235	Eh
Dispersion correction	-0.019838288	Eh

Report data

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