/YGG YGG-H_cc_123_OptFreq

Title:	/YGG YGG-H_cc_123_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304037
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_cc_123_OptFreq
N	-1.940426	-1.898244	1.676808
H	-2.117636	-2.730298	2.221544
C	-1.823260	-0.668219	2.411688
C	-0.437716	-0.505424	3.042510
H	-2.018067	0.196197	1.775038
H	-2.578650	-0.654697	3.200881
O	0.475183	-1.268760	2.838204
C	-1.342142	-2.175573	0.488241
C	-0.968759	-1.042585	-0.471787
O	-1.130948	-3.330263	0.149298
N	-0.037854	-0.032213	0.021111
H	-1.890140	-0.523007	-0.740881
H	-0.604359	-1.526332	-1.376546
H	-0.357222	0.920857	-0.075666
C	1.338492	-0.031562	-0.005698
C	2.201339	-1.302590	0.035338
O	1.948997	1.011674	-0.024664
H	2.995938	-1.050543	0.737201
O	-0.265420	0.537015	3.842457
H	-1.068574	1.058728	3.953151
N	1.532054	-2.516503	0.608106
H	2.231317	-3.234499	0.790532
H	1.075906	-2.268708	1.506451
H	0.816694	-2.930155	-0.006895
C	2.803035	-1.609233	-1.342853
H	3.469772	-2.471519	-1.249553
H	3.425061	-0.752891	-1.603389
C	1.749883	-1.847137	-2.394153
C	1.248021	-0.781358	-3.138589
C	1.206155	-3.114894	-2.604311
C	0.218294	-0.967981	-4.048556
H	1.668428	0.210432	-3.008807
C	0.172924	-3.316974	-3.504070
H	1.607052	-3.974540	-2.074160
C	-0.327638	-2.238632	-4.230192
H	-0.152015	-0.129379	-4.629173
H	-0.246686	-4.301309	-3.666772
O	-1.336235	-2.488734	-5.098499
H	-1.552808	-1.699577	-5.601521

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	1.437615
N1	C8	1.359245
N1	H2	1.010176
C3	C4	1.531069
C3	H6	1.092530
C3	H5	1.091095
C4	O19	1.325247
C4	O7	1.207397
C8	C9	1.531251
C8	O10	1.221800
C9	N11	1.459584
C9	H12	1.091474
C9	H13	1.088755
N11	C15	1.376607
N11	H14	1.009804
C15	C16	1.536783
C15	O17	1.208891
C16	C25	1.534757
C16	N21	1.499863
C16	H18	1.089737
O19	H20	0.964103
N21	H23	1.037544
N21	H24	1.030085
N21	H22	1.018708
C25	C28	1.506970
C25	H26	1.093975
C25	H27	1.090008
C28	C30	1.395355
C28	C29	1.393533
C29	C31	1.386797
C29	H32	1.085004
C30	C33	1.384908
C30	H34	1.086632
C31	C35	1.394843
C31	H36	1.085126
C33	C35	1.393067
C33	H37	1.082340
C35	O38	1.354170
O38	H39	0.960575

Total SCF energy

	Value	Units
Total Energy	-1047.11394452	Eh
Nuclear Repulsion	1829.95204422	Eh
Electronic Energy	-2877.06598874	Eh
One Electron Energy	-5042.93896327	Eh
Two Electron Energy	2165.87297453	Eh
Potential Energy	-2089.09761930	Eh
Kinetic Energy	1041.98367478	Eh
Virial Ratio	2.00492356
Dispersion correction	-0.090393870	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.61951	-1.65131	-1.03179
y	-0.73800	1.09593	0.35794
z	-1.20048	2.91198	1.71150
μ [Debye]			5.16050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11394452	Eh
Final Single Point Energy	-1047.20890118
Nuclear Repulsion	1829.95204422	Eh
Zero point vibrational energy	0.32506234	Eh
Dispersion correction	-0.090393870	Eh


Total enthalpy	-1046.86151565	Eh
Final Gibbs free energy	-1046.92447837	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License