/AAA AAA-H_ct_001_OptFreq

Title:	/AAA AAA-H_ct_001_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304279
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_001_OptFreq
N	1.906598	-2.292302	-0.375669
H	2.065107	-2.956399	-1.129956
C	2.695011	-1.019853	-0.541304
H	3.745878	-1.308658	-0.489387
C	2.418010	-0.389910	-1.888462
C	2.462921	-0.319985	0.815387
H	3.000376	0.524918	-1.982309
H	2.752830	-1.063680	-2.680619
H	1.364812	-0.170925	-2.044222
O	2.852943	-0.973049	1.767312
N	1.967585	0.935914	0.980964
H	2.035884	1.161577	1.963988
C	0.853166	1.625253	0.329694
H	0.444653	2.256050	1.122808
C	1.241712	2.565540	-0.817151
C	-0.282532	0.659183	-0.042232
H	2.103428	3.159826	-0.514815
H	1.482737	2.038821	-1.735886
H	0.421959	3.250692	-1.036104
O	-0.127658	-0.559621	-0.081844
H	2.168875	-2.706688	0.523423
H	0.914397	-2.003828	-0.328926
N	-1.449975	1.249789	-0.332937
H	-1.530154	2.234057	-0.143901
C	-2.693627	0.502971	-0.483090
H	-3.486185	1.251376	-0.566397
C	-2.733823	-0.372332	-1.733418
C	-2.984837	-0.243478	0.822687
H	-2.009656	-1.181459	-1.669731
H	-3.726808	-0.802238	-1.849433
H	-2.513198	0.237453	-2.609964
O	-2.423165	-0.033810	1.861983
O	-3.983802	-1.121302	0.670565
H	-4.168927	-1.512506	1.535202

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	1.506040
N1	H22	1.034343
N1	H21	1.024144
N1	H2	1.017398
C3	C6	1.544115
C3	C5	1.512743
C3	H4	1.091066
C5	H8	1.092512
C5	H7	1.088516
C5	H9	1.086941
C6	N11	1.360168
C6	O10	1.218512
N11	C13	1.463308
N11	H12	1.010903
C13	C16	1.536695
C13	C15	1.533089
C13	H14	1.092620
C15	H19	1.090582
C15	H17	1.089558
C15	H18	1.086094
C16	N23	1.340242
C16	O20	1.229243
N23	C25	1.458408
N23	H24	1.005458
C25	C28	1.532006
C25	C27	1.526791
C25	H26	1.093251
C27	H31	1.090342
C27	H30	1.088255
C27	H29	1.087732
C28	O33	1.338524
C28	O32	1.199822
O33	H34	0.966907

Total SCF energy

	Value	Units
Total Energy	-819.33876763	Eh
Nuclear Repulsion	1244.57445715	Eh
Electronic Energy	-2063.91322479	Eh
One Electron Energy	-3570.87257938	Eh
Two Electron Energy	1506.95935459	Eh
Potential Energy	-1634.58623372	Eh
Kinetic Energy	815.24746609	Eh
Virial Ratio	2.00501848
Dispersion correction	-0.064035520	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.30460	-4.19952	1.10508
y	2.65339	-3.23813	-0.58474
z	-13.82920	11.85135	-1.97785
μ [Debye]			5.94748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33876763	Eh
Final Single Point Energy	-819.40628261
Nuclear Repulsion	1244.57445715	Eh
Zero point vibrational energy	0.29477757	Eh
Dispersion correction	-0.064035520	Eh


Total enthalpy	-819.09210166	Eh
Final Gibbs free energy	-819.14979163	Eh

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