imazapic_CONF5_water

Title:	imazapic_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430075
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_CONF5_water
O	3.092162	-2.517156	0.060441
O	-0.578482	2.225535	-1.189657
O	-1.190292	2.795998	0.886115
N	1.019030	0.318299	0.529790
N	0.889155	-1.849702	-0.014790
N	-1.863620	-1.697240	0.062142
C	2.380488	-0.196733	0.516628
C	3.227823	0.519200	-0.562671
C	2.225738	-1.671529	0.158816
C	3.004430	-0.091499	1.906005
C	2.676715	0.310960	-1.970538
C	3.380290	2.007633	-0.274858
C	0.251754	-0.642668	0.202780
C	-1.205131	-0.546187	0.077751
C	-1.854194	0.685841	0.019605
C	-3.239635	0.691107	-0.003585
C	-3.941033	-0.508527	-0.009632
C	-3.185925	-1.676176	0.010439
C	-1.148817	2.001314	-0.019682
C	-5.433590	-0.543320	-0.038186
H	4.219150	0.056515	-0.515844
H	2.454208	-0.692685	2.630767
H	4.036358	-0.442070	1.886173
H	2.999374	0.938423	2.257199
H	1.678508	0.735110	-2.084879
H	3.322976	0.806787	-2.695886
H	2.632207	-0.740591	-2.258126
H	2.414604	2.515090	-0.268346
H	3.988971	2.472429	-1.051733
H	3.872420	2.203169	0.677474
H	0.426418	-2.716253	-0.250960
H	-3.778122	1.630905	-0.039639
H	-3.680998	-2.640385	-0.011835
H	-5.804820	-1.559148	-0.162481
H	-5.849481	-0.145361	0.888447
H	-5.825402	0.064427	-0.853878
H	-0.123438	3.084203	-1.187061

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	1.214682
O2	C19	1.320757
O2	H37	0.971793
O3	C19	1.205699
N4	C7	1.455678
N4	C13	1.272441
N5	C9	1.359536
N5	H31	1.010353
N5	C13	1.382226
N6	C14	1.326188
N6	C18	1.323483
C7	C9	1.525451
C7	C10	1.526678
C7	C8	1.547715
C8	C12	1.523652
C8	H21	1.094988
C8	C11	1.526163
C10	H23	1.090032
C10	H22	1.090619
C10	H24	1.088165
C11	H27	1.091076
C11	H26	1.090700
C11	H25	1.090594
C12	H30	1.089662
C12	H28	1.090919
C12	H29	1.090900
C13	C14	1.465420
C14	C15	1.393756
C15	C19	1.493174
C15	C16	1.385645
C16	H32	1.083738
C16	C17	1.389647
C17	C18	1.390682
C17	C20	1.493236
C18	H33	1.084109
C20	H35	1.090865
C20	H34	1.088654
C20	H36	1.090058

Solvation input


CPCM Dielectric	-0.04500228Eh
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	-933.82250383	Eh
Nuclear Repulsion	1612.09311390	Eh
Electronic Energy	-2545.91561773	Eh
One Electron Energy	-4472.88873882	Eh
Two Electron Energy	1926.97312109	Eh
Potential Energy	-1863.66802135	Eh
Kinetic Energy	929.84551752	Eh
Virial Ratio	2.00427704
Dispersion correction	-0.019006227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.89254	-9.42698	-2.53443
y	4.98166	-4.47105	0.51061
z	-2.92773	1.79300	-1.13473
μ [Debye]			7.17656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.82250383	Eh
Final Single Point Energy	-933.84151006
CPCM Dielectric	-0.04500228	Eh
Nuclear Repulsion	1612.0931139	Eh
Dispersion correction	-0.019006227	Eh

Report data

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