imazapic_CONF2_gas

Title:	imazapic_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430087
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_CONF2_gas
O	3.059574	-2.394443	-0.212310
O	-1.109574	2.483494	1.501604
O	-0.857305	2.656101	-0.716525
N	0.966757	0.378318	0.512080
N	0.847459	-1.752784	-0.160551
N	-1.893405	-1.636347	-0.104243
C	2.337158	-0.109784	0.427665
C	3.104176	0.761905	-0.596878
C	2.203102	-1.570297	-0.027546
C	2.972170	-0.069690	1.816230
C	4.590282	0.430274	-0.684081
C	2.463664	0.719881	-1.981580
C	0.206902	-0.576282	0.162366
C	-1.254387	-0.490712	0.077762
C	-1.917576	0.730774	0.179951
C	-3.299803	0.718058	0.115813
C	-3.985115	-0.479164	-0.055559
C	-3.212815	-1.629452	-0.169174
C	-1.203777	2.045171	0.252507
C	-5.479530	-0.526227	-0.123289
H	3.003198	1.784476	-0.216894
H	3.097416	0.963127	2.141637
H	2.340712	-0.576919	2.545818
H	3.943756	-0.559967	1.816432
H	5.102936	0.559858	0.268544
H	4.761111	-0.591431	-1.020253
H	5.070875	1.099514	-1.398997
H	2.537847	-0.271460	-2.434004
H	2.977867	1.412370	-2.648893
H	1.415900	1.016943	-1.958124
H	0.379526	-2.604645	-0.424726
H	-3.852194	1.647883	0.188502
H	-3.689525	-2.592280	-0.321713
H	-5.927339	-0.207426	0.818856
H	-5.861840	0.131839	-0.904197
H	-5.838047	-1.532543	-0.334351
H	-0.623875	3.319753	1.496987

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	1.202871
O2	H37	0.967085
O2	C19	1.327119
O3	C19	1.196788
N4	C7	1.457178
N4	C13	1.269228
N5	C9	1.374322
N5	H31	1.007183
N5	C13	1.377950
N6	C14	1.324368
N6	C18	1.321025
C7	C10	1.527403
C7	C9	1.535671
C7	C8	1.548498
C8	C11	1.525154
C8	H21	1.095553
C8	C12	1.526244
C10	H24	1.088279
C10	H23	1.090101
C10	H22	1.090086
C11	H27	1.090851
C11	H25	1.089541
C11	H26	1.089071
C12	H29	1.090528
C12	H30	1.089314
C12	H28	1.092221
C13	C14	1.466235
C14	C15	1.393661
C15	C16	1.383773
C15	C19	1.497469
C16	H32	1.083971
C16	C17	1.390094
C17	C20	1.496689
C17	C18	1.390150
C18	H33	1.085154
C20	H34	1.090781
C20	H36	1.088923
C20	H35	1.090426

Total SCF energy

	Value	Units
Total Energy	-933.79553719	Eh
Nuclear Repulsion	1603.93958287	Eh
Electronic Energy	-2537.73512006	Eh
One Electron Energy	-4456.37717062	Eh
Two Electron Energy	1918.64205055	Eh
Potential Energy	-1863.71295072	Eh
Kinetic Energy	929.91741353	Eh
Virial Ratio	2.00417040
Dispersion correction	-0.018529619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.56652	-10.55779	-1.99127
y	2.59210	-2.12191	0.47019
z	-2.39943	2.93494	0.53551
μ [Debye]			5.37577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.79553719	Eh
Final Single Point Energy	-933.81406681
Nuclear Repulsion	1603.93958287	Eh
Dispersion correction	-0.018529619	Eh

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