/AAA AAA-H_ct_012_OptFreq

Title:	/AAA AAA-H_ct_012_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304268
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_ct_012_OptFreq
N	2.517495	2.181774	-0.257372
H	2.636672	3.043819	0.269701
C	2.941763	0.961182	0.515162
H	4.012809	1.072822	0.691095
C	2.222633	0.893235	1.844112
C	2.882880	-0.142355	-0.562690
H	1.140780	0.890050	1.738309
H	2.540324	-0.000211	2.378496
H	2.508499	1.751142	2.457100
O	3.617613	0.067887	-1.511785
N	2.177061	-1.301310	-0.462423
H	2.432243	-1.882630	-1.248874
C	0.811102	-1.555342	-0.000840
H	0.471149	-2.375013	-0.637964
C	0.684860	-2.055950	1.443084
C	-0.129893	-0.379249	-0.310308
H	-0.292279	-2.514877	1.598175
H	1.443698	-2.816645	1.623863
H	0.796921	-1.265588	2.179628
O	0.284569	0.740535	-0.625414
H	3.069117	2.214100	-1.119350
H	1.525052	2.023987	-0.505552
N	-1.425719	-0.660470	-0.212206
H	-1.742455	-1.573969	0.082493
C	-2.481989	0.315913	-0.431576
H	-2.217232	1.247396	0.072880
C	-2.728583	0.586860	-1.917081
C	-3.725574	-0.255171	0.232653
H	-3.028429	-0.330062	-2.427254
H	-3.516238	1.329649	-2.036566
H	-1.815093	0.963977	-2.374725
O	-3.791633	-1.374226	0.672422
O	-4.727401	0.623027	0.246416
H	-5.498317	0.200474	0.650036

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	1.505542
N1	H22	1.035101
N1	H21	1.023884
N1	H2	1.017414
C3	C6	1.543705
C3	C5	1.512572
C3	H4	1.091126
C5	H9	1.092464
C5	H8	1.088457
C5	H7	1.087019
C6	N11	1.360666
C6	O10	1.218530
N11	C13	1.464048
N11	H12	1.010721
C13	C16	1.537673
C13	C15	1.533448
C13	H14	1.092408
C15	H17	1.090627
C15	H18	1.089575
C15	H19	1.086152
C16	N23	1.329614
C16	O20	1.234904
N23	C25	1.455044
N23	H24	1.010767
C25	C27	1.530015
C25	C28	1.521131
C25	H26	1.091894
C27	H29	1.091297
C27	H30	1.089226
C27	H31	1.089091
C28	O33	1.332321
C28	O32	1.204178
O33	H34	0.967353

Total SCF energy

	Value	Units
Total Energy	-819.34551620	Eh
Nuclear Repulsion	1214.65063962	Eh
Electronic Energy	-2033.99615582	Eh
One Electron Energy	-3510.81971201	Eh
Two Electron Energy	1476.82355618	Eh
Potential Energy	-1634.59224178	Eh
Kinetic Energy	815.24672558	Eh
Virial Ratio	2.00502767
Dispersion correction	-0.063004628	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.44397	-4.01703	1.42693
y	2.85122	-1.13026	1.72096
z	4.57329	-3.68940	0.88388
μ [Debye]			6.11042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.3455162	Eh
Final Single Point Energy	-819.41213401
Nuclear Repulsion	1214.65063962	Eh
Zero point vibrational energy	0.2946881	Eh
Dispersion correction	-0.063004628	Eh


Total enthalpy	-819.09794978	Eh
Final Gibbs free energy	-819.15592327	Eh

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