/YGG YGG-H_ct_063_OptFreq

Title:	/YGG YGG-H_ct_063_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303947
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_063_OptFreq
N	-0.911553	-3.027196	-1.902530
H	-1.484021	-3.464778	-1.201228
C	-0.479001	-3.807672	-3.036031
C	0.969379	-4.257658	-2.909713
H	-1.114922	-4.685270	-3.145157
H	-0.561564	-3.225688	-3.955837
O	1.729978	-3.930970	-2.029892
C	-0.391212	-1.808634	-1.670723
C	-0.796052	-1.158410	-0.341778
O	0.380037	-1.265648	-2.450178
N	0.032583	-0.022406	-0.013181
H	-0.777776	-1.911216	0.451205
H	-1.828236	-0.814701	-0.422431
H	-0.375258	0.895256	-0.109783
C	1.387526	-0.011301	-0.091262
C	2.130303	-1.352167	-0.049576
O	2.043860	1.006647	-0.171904
H	1.474024	-2.215071	-0.099765
O	1.296136	-5.056913	-3.920737
H	2.218407	-5.331193	-3.825558
N	2.912906	-1.368768	-1.324991
H	2.239096	-1.353012	-2.103507
H	3.495598	-2.201928	-1.388636
H	3.511689	-0.539201	-1.346370
C	3.063628	-1.458354	1.186966
H	2.977025	-2.469731	1.585674
H	2.690003	-0.777441	1.952110
C	4.514852	-1.168662	0.882220
C	5.009388	0.133351	0.843578
C	5.384689	-2.217900	0.577367
C	6.332264	0.382261	0.505897
H	4.354216	0.964875	1.073434
C	6.706195	-1.983862	0.235436
H	5.029597	-3.243522	0.630442
C	7.185473	-0.675745	0.198469
H	6.703414	1.401712	0.489500
H	7.383971	-2.798521	0.013617
O	8.485516	-0.500136	-0.137908
H	8.721631	0.429935	-0.093842

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	1.442591
N1	C8	1.345133
N1	H2	1.005496
C3	C4	1.521923
C3	H6	1.091588
C3	H5	1.089258
C4	O19	1.329567
C4	O7	1.208024
C8	C9	1.533878
C8	O10	1.223605
C9	N11	1.443993
C9	H12	1.093560
C9	H13	1.090892
N11	C15	1.357236
N11	H14	1.008846
C15	C16	1.533420
C15	O17	1.213876
C16	C25	1.552871
C16	N21	1.496471
C16	H18	1.085276
O19	H20	0.966888
N21	H22	1.029736
N21	H24	1.023318
N21	H23	1.018693
C25	C28	1.510908
C25	H26	1.090574
C25	H27	1.090268
C28	C30	1.396586
C28	C29	1.393304
C29	C31	1.387799
C29	H32	1.083290
C30	C33	1.384944
C30	H34	1.086650
C31	C35	1.393504
C31	H36	1.085035
C33	C35	1.393644
C33	H37	1.082706
C35	O38	1.354289
O38	H39	0.960585

Total SCF energy

	Value	Units
Total Energy	-1047.14370716	Eh
Nuclear Repulsion	1748.15442065	Eh
Electronic Energy	-2795.29812782	Eh
One Electron Energy	-4880.51369832	Eh
Two Electron Energy	2085.21557050	Eh
Potential Energy	-2089.15037209	Eh
Kinetic Energy	1042.00666493	Eh
Virial Ratio	2.00492995
Dispersion correction	-0.085521727	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.10175	0.87948	-2.22228
y	-1.93831	0.60042	-1.33789
z	2.84311	-3.30227	-0.45915
μ [Debye]			6.69574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14370716	Eh
Final Single Point Energy	-1047.23408539
Nuclear Repulsion	1748.15442065	Eh
Zero point vibrational energy	0.32492672	Eh
Dispersion correction	-0.085521727	Eh


Total enthalpy	-1046.88610346	Eh
Final Gibbs free energy	-1046.94968967	Eh

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