/AAA AAA-H_tt_003_OptFreq

Title:	/AAA AAA-H_tt_003_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304190
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_tt_003_OptFreq
N	3.214594	-1.181897	-0.956806
H	2.877050	-0.932805	-1.907352
C	2.031509	-1.413870	-0.063417
H	1.393617	-2.142946	-0.563016
C	2.481434	-1.892144	1.307407
C	1.375457	-0.024637	-0.010611
H	3.124770	-1.148153	1.781011
H	1.610273	-2.042256	1.944950
H	3.014753	-2.842178	1.238950
O	2.118345	0.946787	-0.009998
N	0.036046	0.001037	0.009690
H	-0.433737	-0.878179	-0.135877
C	-0.754153	1.189136	-0.381760
H	-1.795805	0.885573	-0.290070
C	-0.509853	2.415892	0.482484
C	-0.509430	1.318995	-1.892609
H	-0.748863	2.184928	1.521077
H	0.519223	2.764799	0.444854
H	-1.169270	3.218912	0.151194
O	-1.177604	0.677785	-2.681604
H	3.693422	-0.349452	-0.595190
H	3.846767	-1.978329	-0.984824
N	0.549896	2.070084	-2.285213
H	1.194250	2.402105	-1.587111
C	1.006795	1.958123	-3.650116
H	0.190398	2.213941	-4.325324
C	2.202445	2.877398	-3.894682
C	1.404960	0.520698	-3.970669
H	3.031046	2.622007	-3.229848
H	2.543029	2.794447	-4.926290
H	1.910904	3.911162	-3.710271
O	1.884626	-0.271964	-3.178177
O	1.230447	0.234271	-5.248308
H	1.522133	-0.671480	-5.419915

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	1.500548
N1	H2	1.039000
N1	H21	1.026161
N1	H22	1.017218
C3	C6	1.537258
C3	C5	1.519979
C3	H4	1.089980
C5	H7	1.091652
C5	H9	1.091641
C5	H8	1.089916
C6	N11	1.339811
C6	O10	1.222926
N11	C13	1.479604
N11	H12	1.007426
C13	C16	1.536040
C13	C15	1.520372
C13	H14	1.088851
C15	H19	1.090608
C15	H17	1.090480
C15	H18	1.087267
C16	N23	1.356630
C16	O20	1.216602
N23	C25	1.443694
N23	H24	1.006368
C25	C27	1.527893
C25	C28	1.525608
C25	H26	1.089887
C27	H29	1.092615
C27	H31	1.089803
C27	H30	1.089538
C28	O33	1.320930
C28	O32	1.219195
O33	H34	0.966910

Total SCF energy

	Value	Units
Total Energy	-819.35866729	Eh
Nuclear Repulsion	1270.65787503	Eh
Electronic Energy	-2090.01654232	Eh
One Electron Energy	-3622.86893993	Eh
Two Electron Energy	1532.85239760	Eh
Potential Energy	-1634.62384943	Eh
Kinetic Energy	815.26518214	Eh
Virial Ratio	2.00502105
Dispersion correction	-0.064242021	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.55521	-4.10643	2.44877
y	-0.17573	-2.03002	-2.20575
z	8.90306	-7.74906	1.15400
μ [Debye]			8.87576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.35866729	Eh
Final Single Point Energy	-819.42736372
Nuclear Repulsion	1270.65787503	Eh
Zero point vibrational energy	0.29436347	Eh
Dispersion correction	-0.064242021	Eh


Total enthalpy	-819.11303842	Eh
Final Gibbs free energy	-819.170668	Eh

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