/AAA AAA-H_cc_026_OptFreq

Title:	/AAA AAA-H_cc_026_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304302
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_026_OptFreq
N	2.547063	1.348267	-0.741523
H	3.285518	1.366350	-1.440848
C	2.134610	-0.045554	-0.371032
H	1.536361	-0.431716	-1.192710
C	3.359341	-0.910105	-0.107523
C	1.328273	0.165271	0.919030
H	3.960647	-0.494037	0.702789
H	3.047506	-1.913642	0.181267
H	3.970586	-1.001873	-1.006956
O	1.689996	1.046292	1.679360
N	0.261825	-0.626610	1.149833
H	-0.121658	-0.538118	2.078897
C	-0.166944	-1.754496	0.327905
H	0.705551	-2.342154	0.041403
C	-1.096662	-2.664387	1.126663
C	-0.800254	-1.405118	-1.030103
H	-0.584877	-3.031216	2.017776
H	-2.007650	-2.148828	1.428665
H	-1.376679	-3.521057	0.514769
O	-0.416905	-2.039301	-1.992284
H	1.704361	1.844536	-1.076156
H	2.849291	1.807674	0.126913
N	-1.840972	-0.519268	-1.174603
H	-2.107230	-0.490747	-2.147809
C	-2.212266	0.666215	-0.425504
H	-2.951992	1.166815	-1.059503
C	-2.904393	0.414121	0.916747
C	-1.056002	1.672969	-0.369603
H	-2.213735	0.125641	1.705846
H	-3.453221	1.299809	1.247845
H	-3.641990	-0.376550	0.789408
O	-0.114502	1.614593	-1.127263
O	-1.129537	2.660577	0.512443
H	-1.904974	2.587033	1.079302

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	1.500039
N1	H21	1.033639
N1	H22	1.027900
N1	H2	1.017201
C3	C6	1.535867
C3	C5	1.522121
C3	H4	1.087280
C5	H7	1.091461
C5	H9	1.091339
C5	H8	1.089829
C6	N11	1.348205
C6	O10	1.218665
N11	C13	1.459978
N11	H12	1.008985
C13	C16	1.538614
C13	C15	1.526529
C13	H14	1.090263
C15	H17	1.091132
C15	H18	1.089452
C15	H19	1.089361
C16	N23	1.374301
C16	O20	1.214470
N23	C25	1.450648
N23	H24	1.009374
C25	C28	1.534153
C25	C27	1.531087
C25	H26	1.095331
C27	H30	1.093289
C27	H31	1.088772
C27	H29	1.087615
C28	O33	1.326191
C28	O32	1.209909
O33	H34	0.963349

Total SCF energy

	Value	Units
Total Energy	-819.33501120	Eh
Nuclear Repulsion	1293.33439500	Eh
Electronic Energy	-2112.66940621	Eh
One Electron Energy	-3667.20278274	Eh
Two Electron Energy	1554.53337653	Eh
Potential Energy	-1634.57417605	Eh
Kinetic Energy	815.23916485	Eh
Virial Ratio	2.00502410
Dispersion correction	-0.067598561	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.82386	-0.12283	0.70103
y	-5.87247	6.73681	0.86435
z	4.43493	-4.14022	0.29472
μ [Debye]			2.92627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.3350112	Eh
Final Single Point Energy	-819.40632038
Nuclear Repulsion	1293.334395	Eh
Zero point vibrational energy	0.29450141	Eh
Dispersion correction	-0.067598561	Eh


Total enthalpy	-819.09226811	Eh
Final Gibbs free energy	-819.14955346	Eh

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