imazethapyr_CONF21_octanol

Title:	imazethapyr_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430022
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_CONF21_octanol
O	3.378404	2.418627	0.034079
O	-0.503028	-2.443101	0.880643
O	-0.970050	-2.669391	-1.297408
N	1.283691	-0.399538	-0.459218
N	1.175682	1.764508	0.090387
N	-1.558014	1.680364	0.047573
C	2.655672	0.092151	-0.419279
C	3.433635	-0.693611	0.667803
C	2.515340	1.573994	-0.067756
C	3.280225	-0.050762	-1.804795
C	4.929080	-0.396312	0.686815
C	2.840107	-0.499098	2.060291
C	0.524119	0.573817	-0.158907
C	-0.938862	0.511461	-0.078941
C	-1.632843	-0.688751	-0.163383
C	-3.679229	0.569422	-0.025248
C	-3.021917	-0.644609	-0.151858
C	-2.875592	1.705684	0.081123
C	-5.174974	0.712667	0.007976
C	-0.973691	-2.025648	-0.280948
C	-5.961977	-0.581481	-0.089008
H	3.306336	-1.745664	0.390980
H	3.394496	-1.104566	-2.061830
H	2.651432	0.415333	-2.564478
H	4.260175	0.421702	-1.851224
H	5.415069	-0.624969	-0.261400
H	5.142058	0.644748	0.931972
H	5.412385	-1.012340	1.447562
H	2.972898	0.523168	2.423512
H	3.341610	-1.155248	2.773660
H	1.777414	-0.740055	2.100872
H	0.718515	2.639648	0.305808
H	-3.581753	-1.568662	-0.228166
H	-3.334827	2.682703	0.194652
H	-5.447513	1.236770	0.928533
H	-5.471994	1.382642	-0.803853
H	-5.769863	-1.109123	-1.024851
H	-7.030540	-0.369878	-0.050444
H	-5.734981	-1.261474	0.733585
H	-0.086053	-3.314562	0.782815

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	1.211881
O2	H40	0.971021
O2	C20	1.321016
O3	C20	1.203166
N4	C7	1.457973
N4	C13	1.270652
N5	H32	1.010583
N5	C9	1.362347
N5	C13	1.380010
N6	C18	1.318248
N6	C14	1.328792
C7	C9	1.529418
C7	C10	1.526481
C7	C8	1.550611
C8	C11	1.524829
C8	C12	1.526150
C8	H22	1.095286
C10	H25	1.088889
C10	H24	1.090754
C10	H23	1.090701
C11	H27	1.090535
C11	H28	1.091701
C11	H26	1.089762
C12	H30	1.091299
C12	H31	1.090424
C12	H29	1.092973
C13	C14	1.466491
C14	C15	1.388974
C15	C17	1.389823
C15	C20	1.495191
C16	C19	1.502956
C16	C18	1.395793
C16	C17	1.386348
C17	H33	1.083104
C18	H34	1.085519
C19	H35	1.093795
C19	H36	1.093688
C19	C21	1.517761
C21	H38	1.089995
C21	H39	1.091136
C21	H37	1.091383

Solvation input


CPCM Dielectric	-0.03649721Eh
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	-973.14055207	Eh
Nuclear Repulsion	1724.78927811	Eh
Electronic Energy	-2697.92983018	Eh
One Electron Energy	-4750.12884580	Eh
Two Electron Energy	2052.19901561	Eh
Potential Energy	-1942.08979111	Eh
Kinetic Energy	968.94923904	Eh
Virial Ratio	2.00432563
Dispersion correction	-0.019877860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.09299	-4.69069	-2.59770
y	-3.66953	3.14698	-0.52256
z	4.10364	-3.10448	0.99916
μ [Debye]			7.19801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.14055207	Eh
Final Single Point Energy	-973.16042993
CPCM Dielectric	-0.03649721	Eh
Nuclear Repulsion	1724.78927811	Eh
Dispersion correction	-0.019877860	Eh

Report data

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