/YGG YGG-H_tt_053_OptFreq

Title:	/YGG YGG-H_tt_053_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303545
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C13H18N3O5
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
/YGG YGG-H_tt_053_OptFreq
N	-3.187938	1.700757	-0.484166
H	-2.857815	2.642256	-0.612494
C	-4.618474	1.443482	-0.631022
C	-4.978165	0.860338	-2.004223
H	-4.933048	0.755170	0.156099
H	-5.152199	2.382984	-0.519305
O	-5.678077	1.439810	-2.780626
C	-2.308779	0.720828	-0.246253
C	-0.860743	1.146348	-0.035287
O	-2.620338	-0.465436	-0.181393
N	-0.051906	-0.054317	-0.072292
H	-0.765759	1.651238	0.929891
H	-0.540341	1.846336	-0.809506
H	-0.565841	-0.929081	-0.080363
C	1.265932	-0.020465	0.012667
C	2.025003	-1.364777	-0.051485
O	1.938899	1.007915	0.117299
H	1.799214	-1.869098	-0.990129
O	-4.452618	-0.343585	-2.270854
H	-3.922256	-0.657955	-1.519402
N	3.463823	-0.924507	-0.085240
H	4.009557	-1.325405	0.674742
H	3.928372	-1.128560	-0.966627
H	3.363767	0.125015	0.037083
C	1.775538	-2.303843	1.135631
H	2.010438	-1.774029	2.063499
H	2.471451	-3.145139	1.049442
C	0.352030	-2.804592	1.176721
C	-0.489994	-2.472778	2.232069
C	-0.157069	-3.589708	0.139555
C	-1.809383	-2.899840	2.255274
H	-0.116006	-1.870505	3.053430
C	-1.472947	-4.013279	0.143213
H	0.482858	-3.888958	-0.685598
C	-2.308468	-3.663490	1.204122
H	-2.451978	-2.632710	3.087218
H	-1.871136	-4.620030	-0.659958
O	-3.587944	-4.096585	1.149759
H	-4.069365	-3.830028	1.937030

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	1.460887
N1	C8	1.337828
N1	H2	1.005917
C3	C4	1.534639
C3	H5	1.091920
C3	H6	1.086281
C4	O19	1.340419
C4	O7	1.195185
C8	C9	1.523936
C8	O10	1.228209
C9	N11	1.448165
C9	H12	1.093391
C9	H13	1.091813
N11	C15	1.321008
N11	H14	1.014597
C15	C16	1.545147
C15	O17	1.233450
C16	C25	1.534054
C16	N21	1.505052
C16	H18	1.089207
O19	H20	0.972004
N21	H24	1.061353
N21	H22	1.017899
N21	H23	1.016999
C25	C28	1.509574
C25	H27	1.095218
C25	H26	1.093993
C28	C30	1.396890
C28	C29	1.390275
C29	C31	1.386978
C29	H32	1.085004
C30	C33	1.382375
C30	H34	1.086248
C31	C35	1.391822
C31	H36	1.084628
C33	C35	1.394982
C33	H37	1.082490
C35	O38	1.351882
O38	H39	0.960528

Total SCF energy

	Value	Units
Total Energy	-1047.12677433	Eh
Nuclear Repulsion	1744.79590446	Eh
Electronic Energy	-2791.92267880	Eh
One Electron Energy	-4873.90541306	Eh
Two Electron Energy	2081.98273427	Eh
Potential Energy	-2089.09626559	Eh
Kinetic Energy	1041.96949125	Eh
Virial Ratio	2.00494955
Dispersion correction	-0.082265643	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	14.07662	-8.05247	6.02415
y	-1.39288	1.56350	0.17061
z	5.82974	-3.96441	1.86533
μ [Debye]			16.03529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12677433	Eh
Final Single Point Energy	-1047.21532068
Nuclear Repulsion	1744.79590446	Eh
Zero point vibrational energy	0.32350438	Eh
Dispersion correction	-0.082265643	Eh


Total enthalpy	-1046.86869345	Eh
Final Gibbs free energy	-1046.93262066	Eh

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