/AAA AAA-H_tc_034_OptFreq

Title:	/AAA AAA-H_tc_034_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304212
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_tc_034_OptFreq
N	3.075934	0.787732	-0.598642
H	2.534738	1.513636	-0.099030
C	2.652683	-0.550787	-0.066439
H	3.274640	-1.294354	-0.570485
C	2.837724	-0.619645	1.438523
C	1.227506	-0.705570	-0.632442
H	2.185940	0.088851	1.949064
H	2.628164	-1.628704	1.795378
H	3.874411	-0.409327	1.707754
O	0.978398	-0.181752	-1.708580
N	0.349480	-1.401958	0.092574
H	0.654535	-1.826004	0.951093
C	-0.960949	-1.795126	-0.422932
H	-0.811274	-2.260732	-1.396855
C	-1.591745	-2.800351	0.538470
C	-1.992971	-0.698100	-0.732580
H	-1.768297	-2.353699	1.519142
H	-0.946835	-3.673717	0.653932
H	-2.546764	-3.132675	0.135408
O	-2.742480	-0.928746	-1.654913
H	4.076579	0.950987	-0.520182
H	2.764608	0.818859	-1.578166
N	-2.232772	0.409159	0.053451
H	-3.007323	0.915375	-0.349920
C	-1.440331	1.193162	0.989565
H	-2.100770	2.022507	1.259324
C	-1.050264	0.510622	2.291215
C	-0.275086	1.887523	0.285636
H	-0.331294	-0.288908	2.147157
H	-0.610252	1.239959	2.971690
H	-1.945753	0.100051	2.756524
O	0.886095	1.859364	0.650426
O	-0.688373	2.563011	-0.774446
H	0.056638	2.999355	-1.206376

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	1.501338
N1	H2	1.034138
N1	H22	1.028280
N1	H21	1.016906
C3	C6	1.541248
C3	C5	1.517858
C3	H4	1.092605
C5	H9	1.091531
C5	H8	1.090624
C5	H7	1.089698
C6	N11	1.334741
C6	O10	1.222503
N11	C13	1.462037
N11	H12	1.004952
C13	C16	1.537666
C13	C15	1.527310
C13	H14	1.089825
C15	H17	1.091964
C15	H18	1.091791
C15	H19	1.088558
C16	N23	1.378902
C16	O20	1.210644
N23	C25	1.455655
N23	H24	1.009402
C25	C28	1.528218
C25	C27	1.520627
C25	H26	1.093967
C27	H30	1.090224
C27	H31	1.089487
C27	H29	1.084859
C28	O33	1.323202
C28	O32	1.217459
O33	H34	0.965402

Total SCF energy

	Value	Units
Total Energy	-819.33435547	Eh
Nuclear Repulsion	1287.32885480	Eh
Electronic Energy	-2106.66321027	Eh
One Electron Energy	-3655.76003432	Eh
Two Electron Energy	1549.09682405	Eh
Potential Energy	-1634.57166628	Eh
Kinetic Energy	815.23731081	Eh
Virial Ratio	2.00502559
Dispersion correction	-0.066427926	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.01479	-3.88382	4.13097
y	-5.84959	6.53251	0.68292
z	11.73112	-10.32196	1.40916
μ [Debye]			11.22918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33435547	Eh
Final Single Point Energy	-819.40453676
Nuclear Repulsion	1287.3288548	Eh
Zero point vibrational energy	0.29425897	Eh
Dispersion correction	-0.066427926	Eh


Total enthalpy	-819.0904463	Eh
Final Gibbs free energy	-819.14787342	Eh

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