/AAA AAA-H_ct_037_OptFreq

Title:	/AAA AAA-H_ct_037_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304246
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_037_OptFreq
N	4.637198	0.057103	-1.208727
H	5.413916	-0.599341	-1.192046
C	3.351024	-0.547120	-0.717442
H	2.645191	-0.567285	-1.546836
C	3.603317	-1.943350	-0.165693
C	2.910023	0.471963	0.364481
H	4.286618	-1.905147	0.685436
H	2.670959	-2.390297	0.170922
H	4.021088	-2.593019	-0.936823
O	3.741208	1.332257	0.665824
N	1.710403	0.379919	0.914934
H	1.452506	1.134262	1.544590
C	0.602946	-0.506939	0.582512
H	0.790487	-0.986079	-0.379517
C	0.371260	-1.552617	1.676358
C	-0.645097	0.388378	0.483721
H	1.261352	-2.160335	1.839245
H	0.124240	-1.053460	2.614555
H	-0.456268	-2.210243	1.407635
O	-0.693206	1.431905	1.111500
H	4.564809	0.461577	-2.139004
H	4.766685	0.835652	-0.483580
N	-1.640097	-0.092680	-0.275265
H	-1.591332	-1.005476	-0.706789
C	-2.951369	0.528025	-0.323809
H	-3.250334	0.796281	0.694667
C	-2.965796	1.779213	-1.206116
C	-3.902360	-0.544754	-0.855673
H	-2.706259	1.522383	-2.234281
H	-3.947437	2.256559	-1.207191
H	-2.245007	2.497789	-0.819064
O	-3.512699	-1.603524	-1.266595
O	-5.202594	-0.237868	-0.860985
H	-5.364949	0.635909	-0.491109

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	1.503559
N1	H22	1.071795
N1	H2	1.017098
N1	H21	1.016983
C3	C6	1.550345
C3	C5	1.522346
C3	H4	1.089266
C5	H7	1.092145
C5	H9	1.091441
C5	H8	1.087365
C6	N11	1.323087
C6	O10	1.233605
N11	C13	1.457217
N11	H12	1.015879
C13	C16	1.539144
C13	C15	1.530889
C13	H14	1.090984
C15	H18	1.091050
C15	H19	1.090636
C15	H17	1.090008
C16	N23	1.340709
C16	O20	1.218757
N23	C25	1.451573
N23	H24	1.010835
C25	C27	1.531060
C25	C28	1.529091
C25	H26	1.094822
C27	H30	1.091549
C27	H29	1.091075
C27	H31	1.088897
C28	O33	1.335970
C28	O32	1.200703
O33	H34	0.962629

Total SCF energy

	Value	Units
Total Energy	-819.33849992	Eh
Nuclear Repulsion	1165.22485361	Eh
Electronic Energy	-1984.56335353	Eh
One Electron Energy	-3412.22387585	Eh
Two Electron Energy	1427.66052232	Eh
Potential Energy	-1634.54959181	Eh
Kinetic Energy	815.21109189	Eh
Virial Ratio	2.00506299
Dispersion correction	-0.060589696	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.17230	-7.23161	4.94069
y	-4.33271	3.75340	-0.57931
z	-1.62370	0.12342	-1.50028
μ [Debye]			13.20680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33849992	Eh
Final Single Point Energy	-819.40345514
Nuclear Repulsion	1165.22485361	Eh
Zero point vibrational energy	0.29235788	Eh
Dispersion correction	-0.060589696	Eh


Total enthalpy	-819.09148088	Eh
Final Gibbs free energy	-819.15031219	Eh

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