imazapic_CONF6_water

Title:	imazapic_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430074
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_CONF6_water
O	3.087751	-2.519287	0.105712
O	-0.639633	2.317366	-1.142030
O	-1.177086	2.734695	0.990772
N	1.027973	0.347842	0.407498
N	0.886825	-1.849292	0.001953
N	-1.851489	-1.695598	-0.019363
C	2.387167	-0.172501	0.419765
C	3.235482	0.464364	-0.706896
C	2.224687	-1.666151	0.157313
C	3.013853	0.019052	1.798547
C	2.667729	0.181902	-2.094710
C	3.418359	1.964116	-0.513588
C	0.254787	-0.629366	0.150505
C	-1.202530	-0.539836	0.028797
C	-1.862264	0.687220	0.000566
C	-3.247111	0.681554	-0.040418
C	-3.937580	-0.522858	-0.086876
C	-3.173101	-1.684598	-0.081809
C	-1.167549	2.008998	0.028641
C	-5.428496	-0.569764	-0.152286
H	4.218946	-0.012388	-0.638905
H	4.045553	-0.332572	1.800102
H	3.009354	1.068907	2.084393
H	2.463351	-0.534718	2.559826
H	1.675245	0.615889	-2.223011
H	3.313527	0.623321	-2.854666
H	2.602375	-0.883638	-2.320096
H	4.052940	2.361944	-1.306581
H	3.896265	2.212462	0.433477
H	2.465061	2.492339	-0.561449
H	0.417966	-2.727074	-0.171748
H	-3.793442	1.617513	-0.053808
H	-3.659572	-2.652255	-0.125297
H	-5.799164	-1.585420	-0.025467
H	-5.875746	0.055687	0.620149
H	-5.787087	-0.200003	-1.113968
H	-0.188691	3.176307	-1.093710

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	1.214654
O2	H37	0.971320
O2	C19	1.320703
O3	C19	1.205165
N4	C7	1.455443
N4	C13	1.272320
N5	C9	1.359247
N5	C13	1.381940
N5	H31	1.010199
N6	C18	1.323132
N6	C14	1.326368
C7	C9	1.525212
C7	C10	1.526587
C7	C8	1.547450
C8	C12	1.523177
C8	H21	1.095042
C8	C11	1.525830
C10	H22	1.089976
C10	H24	1.090532
C10	H23	1.088083
C11	H27	1.091075
C11	H26	1.090614
C11	H25	1.090793
C12	H30	1.090911
C12	H29	1.089496
C12	H28	1.090779
C13	C14	1.465128
C14	C15	1.393453
C15	C19	1.493491
C15	C16	1.385465
C16	H32	1.083825
C16	C17	1.389069
C17	C18	1.390717
C17	C20	1.493087
C18	H33	1.083930
C20	H36	1.090937
C20	H34	1.088593
C20	H35	1.089898

Solvation input


CPCM Dielectric	-0.04482998Eh
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	-933.82239524	Eh
Nuclear Repulsion	1610.64956562	Eh
Electronic Energy	-2544.47196086	Eh
One Electron Energy	-4470.05018059	Eh
Two Electron Energy	1925.57821972	Eh
Potential Energy	-1863.68018470	Eh
Kinetic Energy	929.85778945	Eh
Virial Ratio	2.00426367
Dispersion correction	-0.018844227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.95926	-9.53356	-2.57430
y	4.77079	-4.20567	0.56512
z	-3.90052	2.73866	-1.16185
μ [Debye]			7.32120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.82239524	Eh
Final Single Point Energy	-933.84123947
CPCM Dielectric	-0.04482998	Eh
Nuclear Repulsion	1610.64956562	Eh
Dispersion correction	-0.018844227	Eh

Report data

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