imazapyr_CONF5_water

Title:	imazapyr_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430057
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
imazapyr_CONF5_water
O	-2.904692	2.412123	0.070329
O	0.987242	-2.168349	-1.184246
O	1.630489	-2.680201	0.898314
N	-0.700292	-0.325537	0.524584
N	-0.674566	1.846395	-0.019080
N	2.069578	1.835679	0.035690
C	-2.083856	0.126918	0.524803
C	-2.909055	-0.628112	-0.544432
C	-2.000521	1.607022	0.164812
C	-2.687486	-0.003169	1.921194
C	-2.378023	-0.401979	-1.957319
C	-2.997647	-2.120433	-0.249732
C	0.018514	0.670590	0.193761
C	1.479142	0.646451	0.059910
C	2.187951	-0.551726	0.001764
C	3.574318	-0.483701	-0.033215
C	3.391116	1.888140	-0.026404
C	4.188559	0.755530	-0.050100
C	1.549106	-1.901746	-0.018107
H	-3.918246	-0.206745	-0.489542
H	-3.734101	0.300928	1.911341
H	-2.632749	-1.030939	2.274079
H	-2.157365	0.624120	2.638730
H	-1.365049	-0.788329	-2.078000
H	-3.010272	-0.922974	-2.677148
H	-2.374681	0.650082	-2.246986
H	-2.011688	-2.588279	-0.246065
H	-3.590497	-2.613824	-1.021403
H	-3.476275	-2.332581	0.706014
H	-0.253261	2.732824	-0.259028
H	4.166202	-1.389045	-0.067371
H	3.834878	2.875257	-0.054112
H	5.264791	0.843686	-0.088369
H	0.578936	-3.049638	-1.170934

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	1.214348
O2	C19	1.321608
O2	H34	0.971371
O3	C19	1.205173
N4	C13	1.272162
N4	C7	1.455666
N5	C13	1.381368
N5	H30	1.010361
N5	C9	1.359880
N6	C17	1.324036
N6	C14	1.327955
C7	C10	1.526827
C7	C9	1.525531
C7	C8	1.547348
C8	C11	1.526231
C8	C12	1.523719
C8	H20	1.095002
C10	H23	1.090586
C10	H21	1.089943
C10	H22	1.088042
C11	H26	1.091215
C11	H24	1.090847
C11	H25	1.090563
C12	H29	1.089744
C12	H27	1.091333
C12	H28	1.091046
C13	C14	1.466947
C14	C15	1.393348
C15	C19	1.493677
C15	C16	1.388476
C16	H31	1.082193
C16	C18	1.383210
C17	C18	1.385382
C17	H32	1.082632
C18	H33	1.080514

Solvation input


CPCM Dielectric	-0.04431609Eh
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	-894.50035484	Eh
Nuclear Repulsion	1489.99977217	Eh
Electronic Energy	-2384.50012701	Eh
One Electron Energy	-4176.79101367	Eh
Two Electron Energy	1792.29088666	Eh
Potential Energy	-1785.23225861	Eh
Kinetic Energy	890.73190377	Eh
Virial Ratio	2.00423074
Dispersion correction	-0.017683878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.11538	16.33676	2.22138
y	-6.28791	5.88434	-0.40358
z	-2.75020	1.60662	-1.14357
μ [Debye]			6.43289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-894.50035484	Eh
Final Single Point Energy	-894.51803872
CPCM Dielectric	-0.04431609	Eh
Nuclear Repulsion	1489.99977217	Eh
Dispersion correction	-0.017683878	Eh

Report data

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