/YGG YGG-H_tt_004_OptFreq

Title:	/YGG YGG-H_tt_004_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303594
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_004_OptFreq
N	-3.270813	1.288316	0.620709
H	-3.007232	2.200400	0.950140
C	-4.634847	0.853450	0.780438
C	-4.866135	0.090821	2.073949
H	-5.303042	1.715038	0.762505
H	-4.916308	0.200549	-0.046010
O	-4.056287	-0.037463	2.958725
C	-2.309365	0.396627	0.295101
C	-0.892072	0.957784	0.209064
O	-2.535259	-0.774048	0.053295
N	-0.006400	-0.164715	-0.015145
H	-0.625310	1.472742	1.135477
H	-0.825158	1.678304	-0.609075
H	-0.468502	-1.068308	-0.000378
C	1.308630	-0.054452	0.049442
C	2.130850	-1.356227	0.064284
O	1.935744	1.003825	0.124010
H	1.744623	-2.097222	-0.633878
O	-6.099087	-0.412195	2.105652
H	-6.228376	-0.879777	2.941609
N	3.487038	-0.893068	-0.395018
H	4.245656	-1.340598	0.115134
H	3.637352	-1.018889	-1.394048
H	3.439393	0.137676	-0.186471
C	2.247699	-1.936529	1.486116
H	2.789146	-1.216594	2.107695
H	2.840456	-2.854736	1.435123
C	0.885508	-2.198412	2.071379
C	0.154545	-3.327062	1.704741
C	0.280742	-1.246766	2.887309
C	-1.158849	-3.488771	2.112151
H	0.612394	-4.093078	1.085556
C	-1.033335	-1.391257	3.298260
H	0.838931	-0.367794	3.195998
C	-1.767158	-2.506815	2.892502
H	-1.734510	-4.358020	1.821157
H	-1.500534	-0.640718	3.924759
O	-3.059287	-2.682620	3.239032
H	-3.428171	-1.837444	3.526554

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	1.440559
N1	C8	1.351115
N1	H2	1.004936
C3	C4	1.519298
C3	H5	1.090477
C3	H6	1.090191
C4	O19	1.331991
C4	O7	1.206291
C8	C9	1.526767
C8	O10	1.216544
C9	N11	1.447304
C9	H12	1.092971
C9	H13	1.092235
N11	C15	1.321224
N11	H14	1.015006
C15	C16	1.539768
C15	O17	1.232389
C16	C25	1.540133
C16	N21	1.504899
C16	H18	1.088887
O19	H20	0.966526
N21	H24	1.052708
N21	H23	1.018080
N21	H22	1.017860
C25	C28	1.505550
C25	H26	1.094455
C25	H27	1.094105
C28	C29	1.393765
C28	C30	1.391802
C29	C31	1.384607
C29	H32	1.086184
C30	C33	1.384398
C30	H34	1.086027
C31	C35	1.393996
C31	H36	1.082431
C33	C35	1.395566
C33	H37	1.083552
C35	O38	1.349292
O38	H39	0.965954

Total SCF energy

	Value	Units
Total Energy	-1047.13607483	Eh
Nuclear Repulsion	1826.29369869	Eh
Electronic Energy	-2873.42977353	Eh
One Electron Energy	-5037.46853905	Eh
Two Electron Energy	2164.03876553	Eh
Potential Energy	-2089.12528807	Eh
Kinetic Energy	1041.98921324	Eh
Virial Ratio	2.00493946
Dispersion correction	-0.085696938	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.99014	-8.03601	3.95413
y	0.24982	0.54120	0.79102
z	-3.80470	1.67148	-2.13322
μ [Debye]			11.59558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13607483	Eh
Final Single Point Energy	-1047.23251453
Nuclear Repulsion	1826.29369869	Eh
Zero point vibrational energy	0.32391151	Eh
Dispersion correction	-0.085696938	Eh


Total enthalpy	-1046.88240312	Eh
Final Gibbs free energy	-1046.94480977	Eh

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