/AAA AAA-H_cc_045_OptFreq

Title:	/AAA AAA-H_cc_045_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304284
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C9H18N3O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
/AAA AAA-H_cc_045_OptFreq
N	2.585381	-1.232840	0.859587
H	3.429231	-1.290521	1.425757
C	2.260521	0.176094	0.454057
H	1.801077	0.648477	1.315391
C	3.520074	0.908517	0.015452
C	1.311758	-0.001152	-0.741444
H	3.986508	0.401543	-0.830401
H	3.261972	1.921148	-0.294284
H	4.232934	0.983227	0.838836
O	1.624324	-0.842618	-1.572043
N	0.210898	0.760396	-0.838711
H	-0.235001	0.725919	-1.743923
C	-0.373037	1.644832	0.163615
H	0.052947	1.380176	1.130152
C	-0.099597	3.109141	-0.149374
C	-1.881057	1.397475	0.353465
H	0.977232	3.276573	-0.211886
H	-0.553861	3.393353	-1.099299
H	-0.518771	3.748146	0.624099
O	-2.615046	2.347289	0.501166
H	1.775241	-1.607883	1.378342
H	2.698802	-1.772432	-0.008401
N	-2.403267	0.127877	0.493436
H	-3.386216	0.208872	0.707698
C	-2.004695	-1.214529	0.120844
H	-2.736700	-1.860110	0.620385
C	-2.098561	-1.522563	-1.385813
C	-0.686131	-1.663060	0.736246
H	-1.216393	-1.201711	-1.938750
H	-2.246633	-2.590861	-1.568688
H	-2.973701	-1.018301	-1.792704
O	-0.093492	-1.091394	1.620463
O	-0.164834	-2.800000	0.259906
H	-0.651077	-3.139947	-0.499462

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.501694
N1	H21	1.032517
N1	H22	1.028313
N1	H2	1.017820
C3	C6	1.536486
C3	C5	1.521608
C3	H4	1.084496
C5	H9	1.091656
C5	H7	1.090894
C5	H8	1.089942
C6	N11	1.342129
C6	O10	1.222971
N11	C13	1.458720
N11	H12	1.009665
C13	C16	1.539920
C13	C15	1.522147
C13	H14	1.088898
C15	H17	1.091559
C15	H18	1.090637
C15	H19	1.087334
C16	N23	1.379918
C16	O20	1.209422
N23	C25	1.449047
N23	H24	1.009285
C25	C27	1.540685
C25	C28	1.522666
C25	H26	1.096425
C27	H30	1.093905
C27	H29	1.089452
C27	H31	1.088903
C28	O33	1.338388
C28	O32	1.208248
O33	H34	0.963658

Total SCF energy

	Value	Units
Total Energy	-819.32701277	Eh
Nuclear Repulsion	1287.99594634	Eh
Electronic Energy	-2107.32295911	Eh
One Electron Energy	-3656.32411775	Eh
Two Electron Energy	1549.00115864	Eh
Potential Energy	-1634.55798958	Eh
Kinetic Energy	815.23097680	Eh
Virial Ratio	2.00502439
Dispersion correction	-0.067443414	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.74063	-5.50352	2.23711
y	2.52436	-4.33855	-1.81420
z	-2.76082	3.02542	0.26460
μ [Debye]			7.35189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.32701277	Eh
Final Single Point Energy	-819.39858833
Nuclear Repulsion	1287.99594634	Eh
Zero point vibrational energy	0.29398303	Eh
Dispersion correction	-0.067443414	Eh


Total enthalpy	-819.08478162	Eh
Final Gibbs free energy	-819.14207278	Eh

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