imazethapyr_CONF25_octanol

Title:	imazethapyr_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430021
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_octanol
O	3.411653	2.513266	-0.150234
O	-0.352968	-2.158316	1.281238
O	-0.930032	-2.783953	-0.787871
N	1.327161	-0.338782	-0.437787
N	1.202809	1.865644	-0.071508
N	-1.538266	1.740510	-0.155047
C	2.690869	0.171047	-0.467151
C	3.551488	-0.480799	0.639228
C	2.543785	1.670706	-0.209338
C	3.287349	-0.025221	-1.860324
C	2.994505	-0.220975	2.035632
C	3.729432	-1.977179	0.414740
C	0.562213	0.649944	-0.208513
C	-0.898590	0.576853	-0.105836
C	-1.570015	-0.635424	-0.004824
C	-3.638810	0.591900	-0.062237
C	-2.959804	-0.615341	-0.001829
C	-2.856191	1.746049	-0.126547
C	-5.136852	0.709776	-0.056138
C	-0.890764	-1.962981	0.090886
C	-5.898231	-0.602833	-0.029888
H	4.534900	-0.003281	0.572455
H	3.252618	-1.073446	-2.152091
H	2.734214	0.543330	-2.609393
H	4.326152	0.305639	-1.882447
H	3.661087	-0.648918	2.786078
H	2.904992	0.841976	2.267208
H	2.015015	-0.680368	2.175350
H	2.770113	-2.496212	0.400522
H	4.323541	-2.406573	1.222878
H	4.248584	-2.203264	-0.516610
H	0.739695	2.749874	0.085193
H	-3.502801	-1.549937	0.063167
H	-3.333680	2.720194	-0.161450
H	-5.428498	1.318697	0.804467
H	-5.436916	1.287337	-0.934928
H	-6.970755	-0.409795	-0.039618
H	-5.681880	-1.184657	0.867238
H	-5.671466	-1.223877	-0.897779
H	0.074796	-3.029958	1.321964

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	1.211031
O2	H40	0.971803
O2	C20	1.320726
O3	C20	1.203225
N4	C7	1.456189
N4	C13	1.270941
N5	H32	1.010392
N5	C9	1.362063
N5	C13	1.380963
N6	C18	1.318245
N6	C14	1.328798
C7	C9	1.528751
C7	C10	1.528149
C7	C8	1.545847
C8	C11	1.525675
C8	C12	1.523552
C8	H22	1.095254
C10	H25	1.090445
C10	H24	1.091015
C10	H23	1.088628
C11	H27	1.091561
C11	H26	1.091163
C11	H28	1.090855
C12	H30	1.091069
C12	H31	1.089975
C12	H29	1.090821
C13	C14	1.466230
C14	C15	1.389471
C15	C17	1.389937
C15	C20	1.494306
C16	C18	1.395954
C16	C19	1.502685
C16	C17	1.386409
C17	H33	1.082839
C18	H34	1.085437
C19	H35	1.093839
C19	H36	1.093566
C19	C21	1.517672
C21	H37	1.089801
C21	H39	1.091033
C21	H38	1.090945

Solvation input


CPCM Dielectric	-0.03695861Eh
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	-973.14159808	Eh
Nuclear Repulsion	1732.99620504	Eh
Electronic Energy	-2706.13780312	Eh
One Electron Energy	-4766.45246575	Eh
Two Electron Energy	2060.31466264	Eh
Potential Energy	-1942.10201203	Eh
Kinetic Energy	968.96041396	Eh
Virial Ratio	2.00431512
Dispersion correction	-0.020229090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02084	-2.57006	-2.54922
y	-6.40093	6.06708	-0.33386
z	3.15535	-2.14743	1.00792
μ [Debye]			7.01917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.14159808	Eh
Final Single Point Energy	-973.16182717
CPCM Dielectric	-0.03695861	Eh
Nuclear Repulsion	1732.99620504	Eh
Dispersion correction	-0.020229090	Eh

Report data

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