/YGG YGG-H_ct_019_OptFreq

Title:	/YGG YGG-H_ct_019_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303990
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_019_OptFreq
N	-1.655924	-2.867813	-1.574960
H	-2.338028	-3.057478	-0.854311
C	-1.586575	-3.854605	-2.626593
C	-2.468365	-5.017182	-2.225644
H	-1.937557	-3.460638	-3.584204
H	-0.561121	-4.196688	-2.769353
O	-3.188767	-5.009529	-1.262455
C	-0.741556	-1.899160	-1.430316
C	-0.917831	-1.087563	-0.140814
O	0.164620	-1.684074	-2.218934
N	0.008091	0.017900	-0.006553
H	-1.923460	-0.668225	-0.119677
H	-0.843399	-1.769610	0.706159
H	-0.373240	0.951163	-0.036005
C	1.341301	-0.000701	0.023293
C	2.114510	-1.338146	-0.019982
O	2.011937	1.029875	0.082745
H	1.898499	-1.799158	-0.980381
O	-2.354380	-6.042085	-3.074206
H	-2.954902	-6.739174	-2.775666
N	3.544441	-0.870571	-0.043424
H	4.089016	-1.220565	0.740474
H	4.020474	-1.105312	-0.910531
H	3.417512	0.184097	0.027860
C	1.832275	-2.317536	1.139442
H	2.780041	-2.560296	1.632186
H	1.226744	-1.826737	1.903602
C	1.166714	-3.606528	0.699860
C	0.071978	-4.115608	1.396934
C	1.648834	-4.332041	-0.384008
C	-0.540509	-5.297535	1.015931
H	-0.312829	-3.581657	2.260588
C	1.054846	-5.522553	-0.774702
H	2.505834	-3.979030	-0.949288
C	-0.047212	-6.007736	-0.075700
H	-1.398178	-5.684815	1.550684
H	1.449232	-6.074303	-1.621770
O	-0.684622	-7.154561	-0.420461
H	-0.213096	-7.596328	-1.131442

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	1.443780
N1	C8	1.339880
N1	H2	1.010234
C3	C4	1.513241
C3	H5	1.093351
C3	H6	1.090393
C4	O19	1.335469
C4	O7	1.202818
C8	C9	1.533812
C8	O10	1.220383
C9	N11	1.448242
C9	H13	1.089996
C9	H12	1.089762
N11	C15	1.333674
N11	H14	1.008593
C15	C16	1.545472
C15	O17	1.231005
C16	C25	1.543737
C16	N21	1.504619
C16	H18	1.086995
O19	H20	0.967309
N21	H24	1.064668
N21	H23	1.016654
N21	H22	1.016638
C25	C28	1.515818
C25	H26	1.095440
C25	H27	1.091555
C28	C29	1.394102
C28	C30	1.390532
C29	C31	1.384650
C29	H32	1.085854
C30	C33	1.386644
C30	H34	1.085637
C31	C35	1.392618
C31	H36	1.082378
C33	C35	1.392314
C33	H37	1.085123
C35	O38	1.356598
O38	H39	0.960723

Total SCF energy

	Value	Units
Total Energy	-1047.12576500	Eh
Nuclear Repulsion	1822.36917445	Eh
Electronic Energy	-2869.49493945	Eh
One Electron Energy	-5028.94721178	Eh
Two Electron Energy	2159.45227232	Eh
Potential Energy	-2089.12019352	Eh
Kinetic Energy	1041.99442852	Eh
Virial Ratio	2.00492453
Dispersion correction	-0.088180890	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.63814	-4.85062	2.78753
y	2.82516	-1.60821	1.21694
z	3.76929	-3.12459	0.64469
μ [Debye]			7.90286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.125765	Eh
Final Single Point Energy	-1047.21963318
Nuclear Repulsion	1822.36917445	Eh
Zero point vibrational energy	0.32359672	Eh
Dispersion correction	-0.088180890	Eh


Total enthalpy	-1046.87332291	Eh
Final Gibbs free energy	-1046.93666781	Eh

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