imazethapyr_CONF19_octanol

Title:	imazethapyr_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430023
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_CONF19_octanol
O	3.278388	2.527915	0.051515
O	-0.425464	-2.122564	1.297413
O	-0.895789	-2.884990	-0.754626
N	1.265982	-0.347242	-0.442882
N	1.092877	1.823756	0.056501
N	-1.648857	1.657767	-0.310161
C	2.627865	0.164249	-0.336283
C	3.329822	-0.562509	0.845328
C	2.442191	1.656917	-0.044340
C	3.353496	-0.000368	-1.667866
C	3.345485	-2.074480	0.637985
C	4.746411	-0.069374	1.117709
C	0.476476	0.616153	-0.193510
C	-0.987198	0.514819	-0.189309
C	-1.631512	-0.717677	-0.119283
C	-3.715882	0.452970	-0.378053
C	-3.013060	-0.735764	-0.236607
C	-2.967954	1.627365	-0.391875
C	-5.212208	0.480387	-0.455002
C	-0.921248	-2.015884	0.077128
C	-5.850059	0.552734	0.930142
H	2.723177	-0.354393	1.734146
H	3.432307	-1.052216	-1.939232
H	2.815977	0.509045	-2.468776
H	4.358057	0.418811	-1.623388
H	2.360742	-2.474452	0.401439
H	4.027303	-2.367018	-0.162654
H	3.691260	-2.566733	1.548469
H	4.794506	0.992144	1.352847
H	5.411825	-0.259063	0.273880
H	5.155503	-0.606409	1.975292
H	0.614023	2.699110	0.216340
H	-3.547163	-1.678609	-0.202255
H	-3.465630	2.587081	-0.485493
H	-5.531705	1.338424	-1.049783
H	-5.565661	-0.412691	-0.974132
H	-6.937654	0.567820	0.852094
H	-5.541423	1.453572	1.462392
H	-5.572096	-0.307426	1.540891
H	0.028965	-2.973461	1.405606

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	1.211219
O2	H40	0.970689
O2	C20	1.321468
O3	C20	1.203249
N4	C7	1.458668
N4	C13	1.270290
N5	H32	1.010492
N5	C9	1.363324
N5	C13	1.378681
N6	C18	1.321975
N6	C14	1.326170
C7	C9	1.532241
C7	C10	1.525370
C7	C8	1.554711
C8	C11	1.526202
C8	H22	1.096051
C8	C12	1.524499
C10	H25	1.089418
C10	H24	1.090819
C10	H23	1.089144
C11	H28	1.091263
C11	H26	1.088876
C11	H27	1.091548
C12	H30	1.091240
C12	H29	1.088312
C12	H31	1.091426
C13	C14	1.467184
C14	C15	1.392512
C15	C20	1.492781
C15	C17	1.386639
C16	C19	1.498554
C16	C17	1.388184
C16	C18	1.392405
C17	H33	1.084160
C18	H34	1.085127
C19	H35	1.091820
C19	C21	1.526667
C19	H36	1.091794
C21	H38	1.090897
C21	H37	1.090496
C21	H39	1.090941

Solvation input


CPCM Dielectric	-0.03697166Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-973.13980991	Eh
Nuclear Repulsion	1721.41923716	Eh
Electronic Energy	-2694.55904706	Eh
One Electron Energy	-4743.22328526	Eh
Two Electron Energy	2048.66423820	Eh
Potential Energy	-1942.10134455	Eh
Kinetic Energy	968.96153464	Eh
Virial Ratio	2.00431212
Dispersion correction	-0.019967378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.28419	-5.78784	-2.50366
y	-4.12842	3.74704	-0.38138
z	3.69895	-2.72952	0.96943
μ [Debye]			6.89270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.13980991	Eh
Final Single Point Energy	-973.15977729
CPCM Dielectric	-0.03697166	Eh
Nuclear Repulsion	1721.41923716	Eh
Dispersion correction	-0.019967378	Eh

Report data

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