/YGG YGG-H_ct_069_OptFreq

Title:	/YGG YGG-H_ct_069_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303941
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_069_OptFreq
N	-3.245504	-1.389163	-0.063386
H	-3.018001	-2.366947	-0.003803
C	-4.654788	-1.004882	-0.009090
C	-5.080244	-0.610163	1.410655
H	-4.817466	-0.176578	-0.700799
H	-5.257997	-1.854656	-0.315854
O	-5.836976	-1.270276	2.058779
C	-2.265265	-0.476846	-0.078953
C	-0.836925	-1.026656	-0.152681
O	-2.460851	0.730262	-0.043465
N	0.059607	0.105176	-0.058911
H	-0.718099	-1.563040	-1.098965
H	-0.693871	-1.732317	0.669088
H	-0.407383	1.007891	-0.059468
C	1.390978	0.101695	-0.041106
C	2.128143	-1.245686	0.055756
O	2.084997	1.112174	-0.043660
H	1.729309	-2.007591	-0.612097
O	-4.525844	0.515620	1.882929
H	-3.938395	0.914257	1.222072
N	3.523431	-0.915155	-0.375578
H	4.201167	-1.445623	0.182826
H	3.688618	-1.096696	-1.363002
H	3.584576	0.115337	-0.212963
C	2.171133	-1.747014	1.512723
H	1.173887	-2.095875	1.782833
H	2.398952	-0.899781	2.164290
C	3.199384	-2.836513	1.689918
C	2.997709	-4.109972	1.147632
C	4.397874	-2.581488	2.350938
C	3.958243	-5.094718	1.260113
H	2.064447	-4.343379	0.643660
C	5.375663	-3.563318	2.471864
H	4.568415	-1.611026	2.807832
C	5.157877	-4.824092	1.925789
H	3.799749	-6.085606	0.853621
H	6.296829	-3.349300	3.002886
O	6.054601	-5.830235	2.003301
H	6.826481	-5.564351	2.510224

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	1.461746
N1	C8	1.339191
N1	H2	1.005669
C3	C4	1.533783
C3	H5	1.091335
C3	H6	1.086315
C4	O19	1.340817
C4	O7	1.195181
C8	C9	1.532280
C8	O10	1.223365
C9	N11	1.446930
C9	H12	1.094203
C9	H13	1.092578
N11	C15	1.331495
N11	H14	1.016353
C15	C16	1.538905
C15	O17	1.225862
C16	C25	1.541405
C16	N21	1.497374
C16	H18	1.088851
O19	H20	0.969917
N21	H24	1.045034
N21	H22	1.025932
N21	H23	1.017472
C25	C28	1.508544
C25	H27	1.092815
C25	H26	1.090488
C28	C29	1.398730
C28	C30	1.392251
C29	C31	1.380218
C29	H32	1.086022
C30	C33	1.390929
C30	H34	1.086109
C31	C35	1.398386
C31	H36	1.082689
C33	C35	1.391107
C33	H37	1.084590
C35	O38	1.349980
O38	H39	0.960970

Total SCF energy

	Value	Units
Total Energy	-1047.12283383	Eh
Nuclear Repulsion	1610.78470769	Eh
Electronic Energy	-2657.90754152	Eh
One Electron Energy	-4604.91461874	Eh
Two Electron Energy	1947.00707722	Eh
Potential Energy	-2089.07316777	Eh
Kinetic Energy	1041.95033394	Eh
Virial Ratio	2.00496425
Dispersion correction	-0.080335665	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.52181	-6.09184	4.42997
y	-4.06918	2.88734	-1.18185
z	-4.10683	1.67353	-2.43330
μ [Debye]			13.19347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12283383	Eh
Final Single Point Energy	-1047.20860929
Nuclear Repulsion	1610.78470769	Eh
Zero point vibrational energy	0.32372203	Eh
Dispersion correction	-0.080335665	Eh


Total enthalpy	-1046.86147307	Eh
Final Gibbs free energy	-1046.92604165	Eh

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