/YGG YGG-H_ct_076_OptFreq

Title:	/YGG YGG-H_ct_076_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303934
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_076_OptFreq
N	-3.278191	-1.342125	0.655086
H	-3.051775	-2.317243	0.751911
C	-4.599694	-0.882370	1.008878
C	-4.718413	-0.417079	2.451744
H	-4.892407	-0.060499	0.357425
H	-5.314257	-1.695276	0.867856
O	-4.024330	-0.790448	3.368314
C	-2.296883	-0.439046	0.436416
C	-0.959994	-1.001571	-0.051758
O	-2.459875	0.761008	0.549773
N	0.007887	0.074125	0.058735
H	-1.092749	-1.304017	-1.095599
H	-0.675031	-1.870498	0.535687
H	-0.420379	0.991182	0.159352
C	1.332205	0.038326	0.072549
C	2.099679	-1.304494	0.028890
O	2.042661	1.044574	0.127463
H	1.623461	-2.057270	-0.597229
O	-5.726511	0.435032	2.597657
H	-5.801397	0.668928	3.533376
N	3.408543	-0.891021	-0.590609
H	4.203108	-1.388785	-0.195142
H	3.423297	-0.987904	-1.603906
H	3.428947	0.136121	-0.346222
C	2.387936	-1.849580	1.440564
H	2.889510	-1.066118	2.015948
H	3.075665	-2.695685	1.345311
C	1.115913	-2.281080	2.116357
C	0.582213	-3.545388	1.872133
C	0.378616	-1.377213	2.876267
C	-0.690769	-3.876660	2.306809
H	1.157104	-4.277931	1.313467
C	-0.896112	-1.690851	3.315950
H	0.788925	-0.398360	3.101955
C	-1.453241	-2.931243	2.995144
H	-1.117146	-4.852323	2.108554
H	-1.475487	-0.971868	3.881228
O	-2.724182	-3.253726	3.309178
H	-3.204033	-2.446832	3.559866

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	1.443230
N1	C8	1.351419
N1	H2	1.005731
C3	C4	1.520675
C3	H6	1.091469
C3	H5	1.088827
C4	O19	1.328023
C4	O7	1.208824
C8	C9	1.530366
C8	O10	1.216366
C9	N11	1.451249
C9	H12	1.094852
C9	H13	1.086890
N11	C15	1.324874
N11	H14	1.017118
C15	C16	1.547284
C15	O17	1.233004
C16	C25	1.540466
C16	N21	1.505943
C16	H18	1.088798
O19	H20	0.967412
N21	H24	1.056012
N21	H23	1.018025
N21	H22	1.017594
C25	C28	1.503639
C25	H27	1.094504
C25	H26	1.093826
C28	C29	1.393899
C28	C30	1.392137
C29	C31	1.385340
C29	H32	1.085922
C30	C33	1.384421
C30	H34	1.085100
C31	C35	1.396059
C31	H36	1.083061
C33	C35	1.397098
C33	H37	1.082659
C35	O38	1.348297
O38	H39	0.971689

Total SCF energy

	Value	Units
Total Energy	-1047.13388233	Eh
Nuclear Repulsion	1809.95683999	Eh
Electronic Energy	-2857.09072232	Eh
One Electron Energy	-5004.10577988	Eh
Two Electron Energy	2147.01505756	Eh
Potential Energy	-2089.12484708	Eh
Kinetic Energy	1041.99096475	Eh
Virial Ratio	2.00493566
Dispersion correction	-0.088564757	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.14683	-7.55962	3.58720
y	-5.23007	4.20393	-1.02614
z	-6.09856	3.29973	-2.79883
μ [Debye]			11.85537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13388233	Eh
Final Single Point Energy	-1047.22891252
Nuclear Repulsion	1809.95683999	Eh
Zero point vibrational energy	0.32485225	Eh
Dispersion correction	-0.088564757	Eh


Total enthalpy	-1046.88160676	Eh
Final Gibbs free energy	-1046.9440408	Eh

Report data

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