imazapic_CONF16_water

Title:	imazapic_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430078
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_CONF16_water
O	3.087279	-1.872554	-1.271079
O	-1.996025	2.710653	-1.377523
O	-0.281144	1.373021	-1.886460
N	1.055442	0.013860	0.945212
N	0.889219	-1.328021	-0.843333
N	-1.752664	-1.398701	0.899495
C	2.400605	-0.459361	0.634611
C	3.398921	0.689210	0.396333
C	2.231457	-1.306989	-0.620601
C	2.860128	-1.401237	1.750721
C	2.967117	1.610244	-0.739247
C	3.663083	1.503486	1.656681
C	0.274505	-0.520241	0.095036
C	-1.205418	-0.437264	0.169963
C	-1.955267	0.582585	-0.408780
C	-3.326238	0.598673	-0.175025
C	-3.911946	-0.397305	0.590658
C	-3.064386	-1.380464	1.089483
C	-1.314003	1.581454	-1.294541
C	-5.376972	-0.412889	0.885561
H	4.337435	0.207006	0.103085
H	3.875389	-1.750858	1.562439
H	2.843994	-0.896163	2.714474
H	2.207692	-2.272539	1.823256
H	2.063599	2.164956	-0.485419
H	3.750344	2.342897	-0.937839
H	2.787824	1.077534	-1.674671
H	2.749845	1.962256	2.037780
H	4.365143	2.308734	1.435336
H	4.101806	0.907940	2.456763
H	0.424550	-1.788847	-1.614077
H	-3.948042	1.373132	-0.605401
H	-3.470627	-2.195388	1.678264
H	-5.747682	-1.429769	1.006413
H	-5.588313	0.123575	1.812251
H	-5.946520	0.068486	0.092239
H	-1.567346	3.319804	-2.000451

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	1.214667
O2	C19	1.321791
O2	H37	0.971015
O3	C19	1.208557
N4	C7	1.459409
N4	C13	1.271977
N5	C9	1.360755
N5	C13	1.382360
N5	H31	1.011100
N6	C18	1.325535
N6	C14	1.325163
C7	C8	1.540333
C7	C9	1.524021
C7	C10	1.531011
C8	C11	1.524566
C8	C12	1.523583
C8	H21	1.095136
C10	H22	1.090156
C10	H23	1.088200
C10	H24	1.090918
C11	H26	1.090717
C11	H25	1.090174
C11	H27	1.091304
C12	H29	1.091012
C12	H30	1.089626
C12	H28	1.090738
C13	C14	1.484140
C14	C15	1.391872
C15	C16	1.390849
C15	C19	1.481058
C16	H32	1.082428
C16	C17	1.386108
C17	C20	1.494494
C17	C18	1.390606
C18	H33	1.084341
C20	H36	1.088791
C20	H34	1.089071
C20	H35	1.091427

Solvation input


CPCM Dielectric	-0.04945249Eh
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	-933.82126113	Eh
Nuclear Repulsion	1600.14598027	Eh
Electronic Energy	-2533.96724141	Eh
One Electron Energy	-4449.70564149	Eh
Two Electron Energy	1915.73840008	Eh
Potential Energy	-1863.65021833	Eh
Kinetic Energy	929.82895720	Eh
Virial Ratio	2.00429359
Dispersion correction	-0.018505662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.11743	-10.82067	-3.70324
y	4.85335	-3.71517	1.13818
z	8.79845	-8.83061	-0.03216
μ [Debye]			9.84779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.82126113	Eh
Final Single Point Energy	-933.8397668
CPCM Dielectric	-0.04945249	Eh
Nuclear Repulsion	1600.14598027	Eh
Dispersion correction	-0.018505662	Eh

Report data

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