imazapyr_CONF3_water

Title:	imazapyr_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430058
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_CONF3_water
O	-2.865082	2.304994	-0.087107
O	1.184230	-2.429830	-0.810246
O	1.686178	-2.544452	1.370776
N	-0.642803	-0.392389	0.510168
N	-0.638038	1.741842	-0.160405
N	2.099548	1.769077	-0.168460
C	-2.035505	0.038508	0.464420
C	-2.788349	-0.829381	-0.577600
C	-1.962392	1.501526	0.037675
C	-2.647077	-0.060867	1.858413
C	-4.296111	-0.602396	-0.588407
C	-2.221018	-0.666981	-1.985421
C	0.068763	0.593121	0.133917
C	1.531573	0.583880	0.022807
C	2.265164	-0.593978	0.143031
C	3.649801	-0.504252	0.099969
C	3.420080	1.839252	-0.233521
C	4.239977	0.731435	-0.093365
C	1.654191	-1.944951	0.325641
H	-2.611340	-1.861286	-0.258071
H	-3.644168	0.374598	1.884257
H	-2.721590	-1.104339	2.164629
H	-2.034701	0.466694	2.589742
H	-4.561333	0.417795	-0.868159
H	-4.754868	-1.267078	-1.322179
H	-4.759167	-0.820735	0.373341
H	-1.146813	-0.848476	-2.028856
H	-2.415806	0.328699	-2.391352
H	-2.693845	-1.382057	-2.659651
H	-0.226351	2.621935	-0.438002
H	4.259155	-1.392975	0.200628
H	3.844596	2.821171	-0.400686
H	5.314517	0.834886	-0.141641
H	0.809437	-3.315082	-0.672856

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	1.214899
O2	H34	0.971091
O2	C19	1.321442
O3	C19	1.205293
N4	C13	1.272447
N4	C7	1.458555
N5	C13	1.380490
N5	H30	1.010500
N5	C9	1.360478
N6	C17	1.323995
N6	C14	1.328108
C7	C10	1.525488
C7	C9	1.525739
C7	C8	1.551068
C8	C11	1.524790
C8	H20	1.094650
C8	C12	1.526499
C10	H23	1.090031
C10	H21	1.088342
C10	H22	1.090025
C11	H24	1.090593
C11	H25	1.091184
C11	H26	1.089519
C12	H27	1.090295
C12	H29	1.090635
C12	H28	1.092749
C13	C14	1.467053
C14	C15	1.392824
C15	C19	1.493908
C15	C16	1.388209
C16	H31	1.082254
C16	C18	1.382971
C17	H32	1.082739
C17	C18	1.385328
C18	H33	1.080587

Solvation input


CPCM Dielectric	-0.04384464Eh
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	-894.49957146	Eh
Nuclear Repulsion	1481.69984442	Eh
Electronic Energy	-2376.19941588	Eh
One Electron Energy	-4160.32373052	Eh
Two Electron Energy	1784.12431464	Eh
Potential Energy	-1785.22493748	Eh
Kinetic Energy	890.72536602	Eh
Virial Ratio	2.00423723
Dispersion correction	-0.017252219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.51602	18.81592	2.29991
y	-3.77639	3.16702	-0.60937
z	-3.79119	2.68813	-1.10307
μ [Debye]			6.66594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-894.49957146	Eh
Final Single Point Energy	-894.51682368
CPCM Dielectric	-0.04384464	Eh
Nuclear Repulsion	1481.69984442	Eh
Dispersion correction	-0.017252219	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License