/YGG YGG-H_ct_001_OptFreq

Title:	/YGG YGG-H_ct_001_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304008
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_ct_001_OptFreq
N	-0.151445	-0.381294	2.751132
H	0.158905	0.494682	2.368812
C	0.309728	-0.751772	4.059531
C	1.692477	-1.396356	4.006952
H	0.365665	0.130635	4.700760
H	-0.394654	-1.455950	4.506134
O	2.388862	-1.379306	3.019339
C	-0.580197	-1.365900	1.909022
C	-0.798924	-0.963617	0.449924
O	-0.783134	-2.500220	2.285458
N	0.124763	0.053950	-0.029909
H	-1.807505	-0.559878	0.352831
H	-0.766551	-1.871430	-0.144054
H	-0.217875	1.004047	-0.044836
C	1.480185	0.021897	-0.043271
C	2.283044	-1.276147	-0.276519
O	2.139485	1.047130	0.017890
H	2.587166	-1.201214	-1.324343
O	2.130911	-1.970553	5.118198
H	1.470662	-1.956622	5.820923
N	3.537149	-1.071065	0.520933
H	3.325831	-1.205804	1.523046
H	4.248305	-1.745992	0.240303
H	3.843853	-0.104765	0.376962
C	1.744313	-2.687868	-0.033140
H	0.944705	-2.870627	-0.750730
H	1.326789	-2.785307	0.966849
C	2.849792	-3.701936	-0.229606
C	3.504805	-4.260184	0.869402
C	3.273000	-4.062507	-1.506624
C	4.553540	-5.149484	0.703106
H	3.180460	-4.006808	1.874116
C	4.320143	-4.953598	-1.689168
H	2.769307	-3.659203	-2.380095
C	4.965496	-5.500679	-0.581284
H	5.054848	-5.592592	1.554279
H	4.627799	-5.233203	-2.691209
O	5.991467	-6.376941	-0.685408
H	6.173723	-6.577421	-1.606997

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	1.435912
N1	C8	1.364707
N1	H2	1.004898
C3	C4	1.526515
C3	H5	1.092221
C3	H6	1.091547
C4	O19	1.325441
C4	O7	1.208562
C8	C9	1.529261
C8	O10	1.212258
C9	N11	1.455637
C9	H12	1.090719
C9	H13	1.085349
N11	C15	1.355867
N11	H14	1.010103
C15	C16	1.543990
C15	O17	1.220459
C16	C25	1.530497
C16	N21	1.500256
C16	H18	1.093636
O19	H20	0.964337
N21	H22	1.032976
N21	H24	1.023978
N21	H23	1.019815
C25	C28	1.512950
C25	H26	1.089821
C25	H27	1.088025
C28	C29	1.395887
C28	C30	1.392800
C29	C31	1.385047
C29	H32	1.085748
C30	C33	1.387038
C30	H34	1.085961
C31	C35	1.393809
C31	H36	1.082659
C33	C35	1.393982
C33	H37	1.084858
C35	O38	1.353253
O38	H39	0.960591

Total SCF energy

	Value	Units
Total Energy	-1047.13553012	Eh
Nuclear Repulsion	1777.49487588	Eh
Electronic Energy	-2824.63040601	Eh
One Electron Energy	-4938.27528282	Eh
Two Electron Energy	2113.64487681	Eh
Potential Energy	-2090.02858736	Eh
Kinetic Energy	1042.89305724	Eh
Virial Ratio	2.00406798
Dispersion correction	-0.085812599	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39103	1.09025	-0.30078
y	1.49651	0.30639	1.80291
z	-3.13164	3.13294	0.00130
μ [Debye]			4.64596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13553012	Eh
Final Single Point Energy	-1047.22134266
Nuclear Repulsion	1777.49487588	Eh
Zero point vibrational energy	0.32482975	Eh
Dispersion correction	-0.085812599	Eh


Total enthalpy	-1046.87529432	Eh
Final Gibbs free energy	-1046.94297173	Eh

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