/AAA AAA-H_ct_034_OptFreq

Title:	/AAA AAA-H_ct_034_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304249
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_034_OptFreq
N	-1.957173	-2.172666	-0.706823
H	-1.807063	-2.879567	-1.424352
C	-1.679909	-0.789635	-1.215504
H	-0.608543	-0.633534	-1.147664
C	-2.150862	-0.652217	-2.658095
C	-2.515931	0.128406	-0.305452
H	-3.219772	-0.858630	-2.734616
H	-1.979677	0.367711	-3.002753
H	-1.598178	-1.328612	-3.312485
O	-3.575587	-0.312368	0.099984
N	-2.081295	1.387260	-0.079726
H	-2.685199	1.905515	0.543119
C	-0.686431	1.816518	-0.129437
H	-0.347324	1.833188	-1.169605
C	-0.566447	3.216432	0.464180
C	0.158940	0.818183	0.675245
H	-1.193023	3.914798	-0.091086
H	-0.876142	3.206551	1.510693
H	0.465520	3.563773	0.413462
O	-0.280447	0.343745	1.715046
H	-1.345022	-2.395444	0.093534
H	-2.938452	-2.164982	-0.390433
N	1.333204	0.437915	0.128060
H	1.598770	0.837843	-0.756369
C	2.078200	-0.754365	0.572937
H	2.887254	-0.884482	-0.143634
C	2.653095	-0.646103	1.978789
C	1.142169	-1.950110	0.326621
H	1.886794	-0.485324	2.734289
H	3.200395	-1.558682	2.218939
H	3.349929	0.191232	2.018028
O	1.162606	-2.603276	-0.681079
O	0.186691	-2.180667	1.251453
H	0.105470	-1.404090	1.844642

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	1.499469
N1	H21	1.031955
N1	H22	1.031053
N1	H2	1.018376
C3	C6	1.539457
C3	C5	1.523729
C3	H4	1.084802
C5	H9	1.091419
C5	H7	1.091343
C5	H8	1.090113
C6	N11	1.350768
C6	O10	1.217182
N11	C13	1.460267
N11	H12	1.010556
C13	C16	1.535851
C13	C15	1.525299
C13	H14	1.094176
C15	H18	1.091420
C15	H17	1.090244
C15	H19	1.090034
C16	N23	1.350152
C16	O20	1.224475
N23	C25	1.474607
N23	H24	1.006321
C25	C28	1.538386
C25	C27	1.522710
C25	H26	1.088565
C27	H30	1.090876
C27	H31	1.090068
C27	H29	1.088047
C28	O33	1.349596
C28	O32	1.201042
O33	H34	0.980582

Total SCF energy

	Value	Units
Total Energy	-819.34454773	Eh
Nuclear Repulsion	1286.27921127	Eh
Electronic Energy	-2105.62375899	Eh
One Electron Energy	-3652.43014704	Eh
Two Electron Energy	1546.80638805	Eh
Potential Energy	-1634.58182033	Eh
Kinetic Energy	815.23727260	Eh
Virial Ratio	2.00503813
Dispersion correction	-0.067207854	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.60633	-2.39149	0.21484
y	5.85620	-5.45853	0.39767
z	-4.24453	2.74597	-1.49856
μ [Debye]			3.97853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.34454773	Eh
Final Single Point Energy	-819.41639935
Nuclear Repulsion	1286.27921127	Eh
Zero point vibrational energy	0.29450279	Eh
Dispersion correction	-0.067207854	Eh


Total enthalpy	-819.10234789	Eh
Final Gibbs free energy	-819.15915893	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License