/YGG YGG-H_tc_073_OptFreq

Title:	/YGG YGG-H_tc_073_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303607
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_tc_073_OptFreq
N	-1.031753	1.916402	3.001531
H	-0.770584	1.885799	3.974879
C	-1.795988	3.052327	2.530262
C	-0.988892	4.190611	1.914623
H	-2.545495	2.755288	1.797075
H	-2.346089	3.472392	3.372712
O	-1.501384	5.081382	1.301617
C	-0.433023	1.002515	2.227558
C	-0.712519	1.072758	0.715321
O	0.295878	0.128912	2.700255
N	-0.026218	-0.016060	0.056303
H	-0.355299	2.024006	0.322236
H	-1.782497	1.003249	0.520123
H	-0.467142	-0.915653	0.145901
C	1.328762	0.002117	0.151817
C	2.055056	-1.331835	0.376735
O	1.989858	1.017599	0.212425
H	2.900561	-1.389290	-0.308217
O	0.330065	4.081042	2.142685
H	0.760107	4.846089	1.735921
N	2.624595	-1.118711	1.758219
H	3.043277	-1.985338	2.104591
H	3.310941	-0.364462	1.731425
H	1.847257	-0.805137	2.371261
C	1.261173	-2.634940	0.369839
H	0.864728	-2.783238	-0.637485
H	0.414316	-2.556360	1.057533
C	2.133450	-3.797743	0.784237
C	3.108018	-4.304178	-0.080517
C	2.020999	-4.356446	2.053771
C	3.942584	-5.333653	0.308302
H	3.205947	-3.898617	-1.082880
C	2.855120	-5.392069	2.460347
H	1.255049	-4.000370	2.736814
C	3.818845	-5.884489	1.586067
H	4.689599	-5.736094	-0.364125
H	2.743615	-5.823332	3.449394
O	4.661367	-6.892459	1.905633
H	4.475014	-7.225791	2.787139

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	1.447921
N1	C8	1.338918
N1	H2	1.008242
C3	C4	1.525158
C3	H6	1.090315
C3	H5	1.089750
C4	O19	1.343006
C4	O7	1.196619
C8	C9	1.539452
C8	O10	1.232039
C9	N11	1.445973
C9	H13	1.089856
C9	H12	1.089493
N11	C15	1.358464
N11	H14	1.005838
C15	C16	1.535421
C15	O17	1.213229
C16	C25	1.525903
C16	N21	1.509402
C16	H18	1.089651
O19	H20	0.967311
N21	H24	1.038462
N21	H22	1.022893
N21	H23	1.020137
C25	C28	1.511524
C25	H27	1.093739
C25	H26	1.092640
C28	C29	1.397876
C28	C30	1.391586
C29	C31	1.381123
C29	H32	1.085726
C30	C33	1.390531
C30	H34	1.086286
C31	C35	1.396931
C31	H36	1.082658
C33	C35	1.391262
C33	H37	1.084728
C35	O38	1.352024
O38	H39	0.960672

Total SCF energy

	Value	Units
Total Energy	-1047.13380200	Eh
Nuclear Repulsion	1670.71711473	Eh
Electronic Energy	-2717.85091673	Eh
One Electron Energy	-4725.47241929	Eh
Two Electron Energy	2007.62150256	Eh
Potential Energy	-2089.11836968	Eh
Kinetic Energy	1041.98456768	Eh
Virial Ratio	2.00494176
Dispersion correction	-0.083038616	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55129	0.63256	0.08128
y	-6.30978	5.40536	-0.90443
z	0.75109	0.46158	1.21267
μ [Debye]			3.85076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.133802	Eh
Final Single Point Energy	-1047.2216472
Nuclear Repulsion	1670.71711473	Eh
Zero point vibrational energy	0.3245674	Eh
Dispersion correction	-0.083038616	Eh


Total enthalpy	-1046.87397463	Eh
Final Gibbs free energy	-1046.937977	Eh

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