imazapyr_CONF6_water

Title:	imazapyr_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430056
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_CONF6_water
O	-2.900748	2.404027	0.275220
O	1.234998	-2.488807	-0.801615
O	1.526927	-2.382853	1.418072
N	-0.712889	-0.383928	0.327709
N	-0.675328	1.842987	0.103514
N	2.038416	1.822231	-0.178274
C	-2.093871	0.071842	0.407190
C	-2.946542	-0.525284	-0.737719
C	-2.002023	1.587473	0.255209
C	-2.671147	-0.245164	1.785267
C	-2.447366	-0.101692	-2.115394
C	-3.035397	-2.044234	-0.659525
C	0.012341	0.646027	0.151620
C	1.471867	0.635843	0.008832
C	2.200918	-0.548870	0.069786
C	3.580109	-0.470606	-0.067840
C	3.353528	1.884532	-0.316223
C	4.168620	0.765133	-0.268110
C	1.589769	-1.889566	0.320427
H	-3.952656	-0.115916	-0.599684
H	-3.713611	0.068638	1.842165
H	-2.622990	-1.312947	1.989743
H	-2.116449	0.268613	2.571148
H	-1.431373	-0.452548	-2.303105
H	-3.085668	-0.531611	-2.888172
H	-2.465452	0.979520	-2.259021
H	-3.676082	-2.415815	-1.460247
H	-3.462714	-2.393157	0.280009
H	-2.056406	-2.509621	-0.780486
H	-0.248674	2.750792	-0.017478
H	4.186645	-1.365700	-0.022803
H	3.778273	2.868491	-0.469883
H	5.238701	0.860880	-0.383205
H	0.863403	-3.367253	-0.615248

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	1.214441
O2	H34	0.971845
O2	C19	1.320580
O3	C19	1.205033
N4	C13	1.271917
N4	C7	1.456418
N5	C13	1.381273
N5	H30	1.010338
N5	C9	1.359566
N6	C17	1.323794
N6	C14	1.327969
C7	C10	1.527363
C7	C9	1.525999
C7	C8	1.547393
C8	C12	1.523555
C8	C11	1.525318
C8	H20	1.094943
C10	H23	1.090535
C10	H21	1.090156
C10	H22	1.088251
C11	H26	1.090860
C11	H25	1.090617
C11	H24	1.091136
C12	H28	1.089528
C12	H29	1.090706
C12	H27	1.090736
C13	C14	1.466529
C14	C15	1.392399
C15	C19	1.494587
C15	C16	1.388249
C16	H31	1.082177
C16	C18	1.383295
C17	C18	1.385548
C17	H32	1.082680
C18	H33	1.080503

Solvation input


CPCM Dielectric	-0.04436994Eh
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	-894.49987533	Eh
Nuclear Repulsion	1485.56912045	Eh
Electronic Energy	-2380.06899578	Eh
One Electron Energy	-4168.09828835	Eh
Two Electron Energy	1788.02929257	Eh
Potential Energy	-1785.23416498	Eh
Kinetic Energy	890.73428965	Eh
Virial Ratio	2.00422751
Dispersion correction	-0.017236855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.18531	16.56561	2.38031
y	-6.10848	5.43560	-0.67288
z	-4.71188	3.53178	-1.18009
μ [Debye]			6.96622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-894.49987533	Eh
Final Single Point Energy	-894.51711218
CPCM Dielectric	-0.04436994	Eh
Nuclear Repulsion	1485.56912045	Eh
Dispersion correction	-0.017236855	Eh

Report data

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