/YGG YGG-H_cc_015_OptFreq

Title:	/YGG YGG-H_cc_015_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304141
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_015_OptFreq
N	-2.510514	-1.252029	1.951737
H	-2.655341	-1.619045	2.881393
C	-3.623793	-0.601415	1.271417
C	-3.291515	0.800379	0.754409
H	-3.987428	-1.182295	0.424768
H	-4.444271	-0.514446	1.985260
O	-3.716537	1.210200	-0.281736
C	-1.304528	-1.518463	1.425165
C	-0.977159	-1.063761	0.001183
O	-0.436805	-2.090584	2.091371
N	-0.003422	0.006657	0.031584
H	-1.850097	-0.718960	-0.548494
H	-0.607323	-1.921797	-0.560356
H	-0.372800	0.947714	0.037779
C	1.353705	-0.001914	-0.103144
C	2.215045	-1.276756	-0.123728
O	1.970211	1.030999	-0.235074
H	3.095137	-0.993329	0.450900
O	-2.458462	1.539428	1.513879
H	-2.239869	1.092370	2.339075
N	1.645120	-2.500412	0.540089
H	2.389553	-3.030843	0.987620
H	0.884178	-2.300254	1.264883
H	1.223061	-3.102748	-0.173123
C	2.622693	-1.626138	-1.567571
H	3.397533	-2.396659	-1.536948
H	3.072693	-0.730128	-1.994307
C	1.435592	-2.088725	-2.373595
C	0.582094	-1.160786	-2.979776
C	1.112287	-3.440244	-2.471986
C	-0.566032	-1.565411	-3.632695
H	0.828451	-0.104844	-2.946192
C	-0.043283	-3.864037	-3.122324
H	1.791280	-4.191607	-2.075321
C	-0.889451	-2.923393	-3.700351
H	-1.219143	-0.848763	-4.115157
H	-0.266936	-4.922595	-3.200925
O	-2.029730	-3.253513	-4.349362
H	-2.119323	-4.207597	-4.418384

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	1.457918
N1	C8	1.342634
N1	H2	1.009919
C3	C4	1.530599
C3	H6	1.091018
C3	H5	1.089250
C4	O19	1.347949
C4	O7	1.192558
C8	C9	1.530245
C8	O10	1.234543
C9	N11	1.447371
C9	H13	1.090106
C9	H12	1.087683
N11	C15	1.363825
N11	H14	1.010973
C15	C16	1.538685
C15	O17	1.210122
C16	C25	1.540431
C16	N21	1.504261
C16	H18	1.088618
O19	H20	0.963635
N21	H23	1.069777
N21	H24	1.024507
N21	H22	1.017753
C25	C28	1.507604
C25	H26	1.093169
C25	H27	1.089696
C28	C29	1.398923
C28	C30	1.393130
C29	C31	1.381383
C29	H32	1.084819
C30	C33	1.392078
C30	H34	1.087622
C31	C35	1.397602
C31	H36	1.083009
C33	C35	1.391016
C33	H37	1.084778
C35	O38	1.352934
O38	H39	0.960764

Total SCF energy

	Value	Units
Total Energy	-1047.10986831	Eh
Nuclear Repulsion	1793.20253526	Eh
Electronic Energy	-2840.31240357	Eh
One Electron Energy	-4968.72713903	Eh
Two Electron Energy	2128.41473546	Eh
Potential Energy	-2089.06316064	Eh
Kinetic Energy	1041.95329233	Eh
Virial Ratio	2.00494895
Dispersion correction	-0.087964784	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.94312	-4.45349	0.48963
y	-8.68170	5.39114	-3.29056
z	0.70750	1.36997	2.07746
μ [Debye]			9.96934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10986831	Eh
Final Single Point Energy	-1047.20339389
Nuclear Repulsion	1793.20253526	Eh
Zero point vibrational energy	0.32425523	Eh
Dispersion correction	-0.087964784	Eh


Total enthalpy	-1046.85640785	Eh
Final Gibbs free energy	-1046.91948152	Eh

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