imazapic_CONF1_water

Title:	imazapic_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430079
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
imazapic_CONF1_water
O	3.090782	-2.506993	0.132788
O	-1.081033	2.466166	1.386804
O	-0.806396	2.611189	-0.831681
N	1.026685	0.359728	0.407038
N	0.885498	-1.847556	0.061281
N	-1.851841	-1.689088	-0.044432
C	2.387676	-0.155897	0.411486
C	3.216232	0.468723	-0.736734
C	2.225916	-1.655665	0.183343
C	3.034498	0.060911	1.777652
C	2.662505	0.114164	-2.113343
C	3.338459	1.980847	-0.597687
C	0.252145	-0.626575	0.192478
C	-1.205128	-0.537620	0.077021
C	-1.863201	0.690189	0.088993
C	-3.243940	0.689844	-0.023206
C	-3.933003	-0.510639	-0.147388
C	-3.170450	-1.673608	-0.152905
C	-1.161007	2.009169	0.150861
C	-5.420431	-0.550497	-0.272125
H	4.217312	0.033594	-0.650232
H	2.490825	-0.472320	2.558523
H	4.063222	-0.299294	1.771744
H	3.042609	1.116559	2.041719
H	1.640593	0.474366	-2.245643
H	3.271393	0.581476	-2.888333
H	2.672710	-0.958800	-2.311219
H	2.368847	2.470985	-0.694889
H	3.983200	2.371586	-1.386065
H	3.776227	2.283160	0.353267
H	0.416737	-2.729638	-0.090625
H	-3.789208	1.626551	-0.020940
H	-3.655939	-2.637956	-0.251342
H	-5.780790	-1.569783	-0.399843
H	-5.898415	-0.132422	0.614584
H	-5.757368	0.037252	-1.126493
H	-0.655870	3.339620	1.400733

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	1.214623
O2	H37	0.971535
O2	C19	1.320150
O3	C19	1.205639
N4	C7	1.455399
N4	C13	1.272298
N5	C9	1.359574
N5	C13	1.381718
N5	H31	1.010387
N6	C14	1.326223
N6	C18	1.323154
C7	C9	1.525621
C7	C10	1.527021
C7	C8	1.547600
C8	C12	1.523415
C8	H21	1.094980
C8	C11	1.525575
C10	H23	1.089980
C10	H22	1.090722
C10	H24	1.088205
C11	H27	1.091105
C11	H26	1.090750
C11	H25	1.091583
C12	H28	1.090794
C12	H30	1.089655
C12	H29	1.090829
C13	C14	1.464544
C14	C15	1.393097
C15	C19	1.495531
C15	C16	1.385290
C16	H32	1.083855
C16	C17	1.389744
C17	C20	1.493181
C17	C18	1.390688
C18	H33	1.084139
C20	H35	1.090646
C20	H34	1.088630
C20	H36	1.090376

Solvation input


CPCM Dielectric	-0.04461293Eh
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	-933.82203998	Eh
Nuclear Repulsion	1608.75642498	Eh
Electronic Energy	-2542.57846496	Eh
One Electron Energy	-4466.57775743	Eh
Two Electron Energy	1923.99929247	Eh
Potential Energy	-1863.66787935	Eh
Kinetic Energy	929.84583937	Eh
Virial Ratio	2.00427619
Dispersion correction	-0.018602986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.49533	-9.43477	-2.93944
y	4.87326	-4.15607	0.71719
z	-3.08605	3.79109	0.70503
μ [Debye]			7.89667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.82203998	Eh
Final Single Point Energy	-933.84064296
CPCM Dielectric	-0.04461293	Eh
Nuclear Repulsion	1608.75642498	Eh
Dispersion correction	-0.018602986	Eh

Report data

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