imazapic_CONF8_water

Title:	imazapic_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430073
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_CONF8_water
O	3.047252	-2.474619	0.041164
O	-0.662514	2.035781	-1.399330
O	-1.294705	2.830268	0.598234
N	0.926636	0.324768	0.507794
N	0.850237	-1.825596	-0.099378
N	-1.922724	-1.739140	0.151893
C	2.307609	-0.140687	0.443035
C	3.023206	0.626870	-0.705948
C	2.180987	-1.625539	0.102474
C	2.989781	0.018018	1.796211
C	2.978706	2.136021	-0.484569
C	4.466666	0.189969	-0.930282
C	0.182258	-0.647314	0.162406
C	-1.278883	-0.583076	0.071142
C	-1.943731	0.636036	-0.040872
C	-3.328472	0.629872	-0.000509
C	-4.015248	-0.573671	0.100439
C	-3.246604	-1.731614	0.154912
C	-1.246006	1.942711	-0.216204
C	-5.507340	-0.621716	0.145320
H	2.457159	0.405947	-1.617952
H	4.006072	-0.371996	1.771007
H	3.034202	1.066225	2.087316
H	2.444814	-0.521644	2.571036
H	3.608747	2.439959	0.352966
H	3.356068	2.645891	-1.371990
H	1.971487	2.504403	-0.298032
H	5.090805	0.393623	-0.059088
H	4.885624	0.754314	-1.764427
H	4.565010	-0.865047	-1.177452
H	0.412285	-2.708162	-0.323095
H	-3.877815	1.561180	-0.073898
H	-3.730897	-2.700019	0.208951
H	-5.874651	-1.644266	0.078597
H	-5.880756	-0.191386	1.075696
H	-5.944092	-0.048273	-0.672341
H	-0.209348	2.889380	-1.488226

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	1.214541
O2	H37	0.970512
O2	C19	1.322464
O3	C19	1.205586
N4	C7	1.458742
N4	C13	1.272138
N5	C9	1.360758
N5	H31	1.010334
N5	C13	1.379520
N6	C18	1.323905
N6	C14	1.325721
C7	C10	1.523690
C7	C9	1.528660
C7	C8	1.556080
C8	C11	1.525951
C8	H21	1.095887
C8	C12	1.524725
C10	H22	1.088850
C10	H24	1.090219
C10	H23	1.088785
C11	H27	1.088573
C11	H25	1.091235
C11	H26	1.090819
C12	H28	1.090873
C12	H30	1.088036
C12	H29	1.090784
C13	C14	1.465397
C14	C15	1.393127
C15	C16	1.385343
C15	C19	1.491630
C16	H32	1.083743
C16	C17	1.389377
C17	C20	1.493540
C17	C18	1.390904
C18	H33	1.084098
C20	H35	1.090973
C20	H34	1.088567
C20	H36	1.090027

Solvation input


CPCM Dielectric	-0.04501393Eh
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	-933.82008851	Eh
Nuclear Repulsion	1600.82492601	Eh
Electronic Energy	-2534.64501452	Eh
One Electron Energy	-4450.33184200	Eh
Two Electron Energy	1915.68682748	Eh
Potential Energy	-1863.66990050	Eh
Kinetic Energy	929.84981199	Eh
Virial Ratio	2.00426980
Dispersion correction	-0.018573810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.89459	-12.41349	-2.51890
y	5.18739	-4.80920	0.37819
z	-0.79141	-0.38412	-1.17553
μ [Debye]			7.13053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.82008851	Eh
Final Single Point Energy	-933.83866232
CPCM Dielectric	-0.04501393	Eh
Nuclear Repulsion	1600.82492601	Eh
Dispersion correction	-0.018573810	Eh

Report data

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