/YGG YGG-H_tt_066_OptFreq

Title:	/YGG YGG-H_tt_066_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303532
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_066_OptFreq
N	-0.042281	1.149599	-2.552073
H	-0.057710	0.160895	-2.379752
C	0.671658	1.602066	-3.711016
C	1.989289	0.875654	-3.872459
H	0.104332	1.470469	-4.636934
H	0.865580	2.671607	-3.605146
O	2.385429	-0.023290	-3.152424
C	-0.290204	1.988998	-1.498860
C	-0.700108	1.283912	-0.199189
O	-0.214239	3.191006	-1.568945
N	-0.019458	0.004086	-0.054603
H	-1.775665	1.108805	-0.200642
H	-0.452591	1.961971	0.615877
H	-0.535875	-0.844377	0.111762
C	1.320507	-0.014679	-0.012144
C	2.020797	-1.378413	-0.096173
O	2.015973	0.988346	0.021817
H	1.490147	-2.050432	-0.769805
O	2.664372	1.312050	-4.923334
H	3.486260	0.811288	-5.014002
N	3.333917	-1.036216	-0.734262
H	3.627025	-0.147022	-0.302765
H	4.035669	-1.761579	-0.609808
H	3.189469	-0.820008	-1.734657
C	2.220311	-2.028725	1.275527
H	2.805081	-1.356338	1.908763
H	2.790881	-2.954047	1.150603
C	0.879933	-2.309617	1.911164
C	0.377768	-1.479206	2.912243
C	0.086140	-3.359107	1.457245
C	-0.881815	-1.684148	3.446403
H	0.980799	-0.656735	3.282783
C	-1.181643	-3.575878	1.979880
H	0.460008	-4.034666	0.693301
C	-1.669446	-2.736190	2.979813
H	-1.269496	-1.047179	4.231319
H	-1.782712	-4.406037	1.624253
O	-2.892202	-2.889271	3.538467
H	-3.332022	-3.667369	3.186495

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	1.434428
N1	C8	1.369421
N1	H2	1.003727
C3	C4	1.513238
C3	H5	1.093847
C3	H6	1.092123
C4	O19	1.323071
C4	O7	1.217981
C8	C9	1.534377
C8	O10	1.206443
C9	N11	1.456758
C9	H12	1.089719
C9	H13	1.088743
N11	C15	1.340769
N11	H14	1.007101
C15	C16	1.535330
C15	O17	1.221018
C16	C25	1.531102
C16	N21	1.499513
C16	H18	1.089486
O19	H20	0.966687
N21	H24	1.033635
N21	H22	1.030906
N21	H23	1.016905
C25	C28	1.509817
C25	H27	1.094247
C25	H26	1.093183
C28	C29	1.394242
C28	C30	1.391969
C29	C31	1.383430
C29	H32	1.085083
C30	C33	1.388312
C30	H34	1.086171
C31	C35	1.394583
C31	H36	1.082645
C33	C35	1.393877
C33	H37	1.084859
C35	O38	1.353019
O38	H39	0.960605

Total SCF energy

	Value	Units
Total Energy	-1047.13950962	Eh
Nuclear Repulsion	1755.06997289	Eh
Electronic Energy	-2802.20948251	Eh
One Electron Energy	-4894.05546880	Eh
Two Electron Energy	2091.84598629	Eh
Potential Energy	-2089.14089829	Eh
Kinetic Energy	1042.00138867	Eh
Virial Ratio	2.00493101
Dispersion correction	-0.084107199	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.36752	-1.21016	2.15735
y	-7.29992	4.36233	-2.93759
z	1.47186	-2.82882	-1.35696
μ [Debye]			9.88526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13950962	Eh
Final Single Point Energy	-1047.22914732
Nuclear Repulsion	1755.06997289	Eh
Zero point vibrational energy	0.32386134	Eh
Dispersion correction	-0.084107199	Eh


Total enthalpy	-1046.88201197	Eh
Final Gibbs free energy	-1046.94579705	Eh

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