/AAA AAA-H_tc_049_OptFreq

Title:	/AAA AAA-H_tc_049_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304197
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_049_OptFreq
N	3.260974	-0.662277	-1.193252
H	3.102751	-1.397946	-1.878052
C	2.470370	-0.846353	0.072529
H	1.997532	-1.828409	0.045538
C	3.364112	-0.685592	1.294491
C	1.408222	0.273498	-0.034160
H	3.826312	0.304048	1.308307
H	2.774986	-0.790367	2.204849
H	4.141781	-1.450831	1.313755
O	1.546482	1.094409	-0.937245
N	0.422520	0.260355	0.853090
H	0.421441	-0.448851	1.567393
C	-0.551468	1.357164	0.994704
H	-1.242637	1.019761	1.765620
C	0.127111	2.647359	1.431831
C	-1.414070	1.580979	-0.258826
H	0.694507	2.469861	2.347597
H	0.787199	3.027770	0.654462
H	-0.627387	3.405701	1.627343
O	-1.620312	2.712555	-0.634628
H	2.857657	0.252602	-1.554623
H	4.261173	-0.577479	-1.025619
N	-2.063979	0.539568	-0.876755
H	-2.649593	0.904229	-1.612905
C	-1.947826	-0.905711	-0.879974
H	-2.924255	-1.268046	-1.224744
C	-0.912899	-1.435880	-1.877502
C	-1.860338	-1.525247	0.506879
H	0.101176	-1.186432	-1.568265
H	-0.992550	-2.516089	-1.985566
H	-1.087460	-0.970454	-2.847289
O	-2.225013	-1.020827	1.533252
O	-1.360445	-2.778327	0.456785
H	-1.487285	-3.169191	1.332269

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	1.503709
N1	H21	1.063136
N1	H22	1.017688
N1	H2	1.017445
C3	C6	1.547129
C3	C5	1.522436
C3	H4	1.090293
C5	H7	1.092340
C5	H9	1.091206
C5	H8	1.089403
C6	N11	1.326271
C6	O10	1.228240
N11	C13	1.473668
N11	H12	1.006580
C13	C16	1.538022
C13	C15	1.521891
C13	H14	1.088975
C15	H17	1.091820
C15	H18	1.088454
C15	H19	1.087463
C16	N23	1.374320
C16	O20	1.210053
N23	C25	1.449943
N23	H24	1.008880
C25	C27	1.532062
C25	C28	1.521460
C25	H26	1.097072
C27	H31	1.089761
C27	H29	1.089128
C27	H30	1.088519
C28	O33	1.350041
C28	O32	1.200362
O33	H34	0.967127

Total SCF energy

	Value	Units
Total Energy	-819.32161076	Eh
Nuclear Repulsion	1272.00957273	Eh
Electronic Energy	-2091.33118349	Eh
One Electron Energy	-3625.23699144	Eh
Two Electron Energy	1533.90580795	Eh
Potential Energy	-1634.54141429	Eh
Kinetic Energy	815.21980354	Eh
Virial Ratio	2.00503154
Dispersion correction	-0.064805017	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	14.03971	-9.57284	4.46687
y	-4.20131	0.98331	-3.21800
z	0.06568	-0.52826	-0.46258
μ [Debye]			14.04270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.32161076	Eh
Final Single Point Energy	-819.39081467
Nuclear Repulsion	1272.00957273	Eh
Zero point vibrational energy	0.29276812	Eh
Dispersion correction	-0.064805017	Eh


Total enthalpy	-819.07839849	Eh
Final Gibbs free energy	-819.13640086	Eh

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