/AAA AAA-H_ct_005_OptFreq

Title:	/AAA AAA-H_ct_005_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304275
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_005_OptFreq
N	4.277781	0.781818	0.773460
H	4.537378	1.712256	1.094615
C	2.803490	0.678267	0.464366
H	2.256515	0.370256	1.349007
C	2.324595	2.039289	-0.028589
C	2.768262	-0.335504	-0.690005
H	2.923646	2.371692	-0.879327
H	1.284871	1.966638	-0.334021
H	2.379880	2.775838	0.775037
O	3.763539	-0.368164	-1.407381
N	1.672140	-1.066960	-0.953556
H	1.791816	-1.602212	-1.801827
C	0.581522	-1.534080	-0.078445
H	0.015302	-2.218685	-0.710672
C	1.082640	-2.303961	1.139933
C	-0.341912	-0.389723	0.358393
H	1.749876	-3.108928	0.830257
H	0.238385	-2.740369	1.675448
H	1.603015	-1.647081	1.836433
O	0.045168	0.453567	1.156588
H	4.585869	0.096254	1.460949
H	4.727641	0.559974	-0.140034
N	-1.575397	-0.401631	-0.165765
H	-1.851664	-1.125117	-0.807661
C	-2.573695	0.594306	0.206489
H	-2.460397	0.799601	1.271574
C	-2.411021	1.899823	-0.575750
C	-3.984546	0.063436	0.010242
H	-2.508405	1.722264	-1.648453
H	-3.174466	2.612211	-0.265238
H	-1.428995	2.324944	-0.370359
O	-4.955756	0.606403	0.447833
O	-4.030354	-1.056072	-0.745549
H	-4.960154	-1.300907	-0.846924

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	1.509899
N1	H22	1.042142
N1	H21	1.018606
N1	H2	1.017962
C3	C6	1.536732
C3	C5	1.524705
C3	H4	1.084731
C5	H7	1.092295
C5	H9	1.091502
C5	H8	1.086091
C6	N11	1.343864
C6	O10	1.227302
N11	C13	1.474269
N11	H12	1.010139
C13	C16	1.533985
C13	C15	1.525871
C13	H14	1.090413
C15	H18	1.090869
C15	H17	1.090447
C15	H19	1.089676
C16	N23	1.340287
C16	O20	1.223963
N23	C25	1.458445
N23	H24	1.005876
C25	C27	1.530600
C25	C28	1.520144
C25	H26	1.090591
C27	H29	1.091651
C27	H31	1.089628
C27	H30	1.089386
C28	O33	1.351524
C28	O32	1.195637
O33	H34	0.966824

Total SCF energy

	Value	Units
Total Energy	-819.34066938	Eh
Nuclear Repulsion	1193.49201710	Eh
Electronic Energy	-2012.83268649	Eh
One Electron Energy	-3469.05586886	Eh
Two Electron Energy	1456.22318238	Eh
Potential Energy	-1634.57138870	Eh
Kinetic Energy	815.23071931	Eh
Virial Ratio	2.00504146
Dispersion correction	-0.061608890	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.42744	-7.17347	4.25397
y	3.57987	-3.86680	-0.28694
z	2.42884	-1.95272	0.47612
μ [Debye]			10.90466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.34066938	Eh
Final Single Point Energy	-819.4062388
Nuclear Repulsion	1193.4920171	Eh
Zero point vibrational energy	0.29349195	Eh
Dispersion correction	-0.061608890	Eh


Total enthalpy	-819.09238781	Eh
Final Gibbs free energy	-819.15102307	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License