/YGG YGG-H_cc_041_OptFreq

Title:	/YGG YGG-H_cc_041_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304054
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_cc_041_OptFreq
N	-3.310417	-1.149949	-0.898451
H	-4.174272	-0.652682	-1.051657
C	-3.379813	-2.573666	-0.681425
C	-3.586598	-3.024233	0.759569
H	-4.202853	-2.983227	-1.267780
H	-2.480735	-3.077452	-1.039948
O	-3.559645	-4.187464	1.074214
C	-2.275098	-0.343492	-0.566732
C	-0.952363	-1.023351	-0.182510
O	-2.352102	0.868538	-0.581612
N	-0.004457	0.051244	0.035747
H	-0.633419	-1.684346	-0.991804
H	-1.095492	-1.621788	0.718856
H	-0.447189	0.969262	0.039480
C	1.318531	0.030080	0.069352
C	2.095300	-1.304514	0.009937
O	2.019523	1.040840	0.156189
H	1.643251	-2.042063	-0.650805
O	-3.770665	-2.013719	1.607728
H	-3.791664	-2.375208	2.510268
N	3.418003	-0.865275	-0.559061
H	4.206782	-1.359730	-0.148215
H	3.466255	-0.941737	-1.573048
H	3.414341	0.159097	-0.294204
C	2.348051	-1.885406	1.410261
H	2.826956	-1.113354	2.019061
H	3.051466	-2.718122	1.309770
C	1.081603	-2.362645	2.070077
C	0.545589	-3.604853	1.743314
C	0.402307	-1.556072	2.979756
C	-0.658447	-4.027906	2.284442
H	1.072359	-4.261964	1.057820
C	-0.801238	-1.964487	3.530670
H	0.810917	-0.590562	3.258330
C	-1.338192	-3.198193	3.173155
H	-1.073607	-4.991900	2.015993
H	-1.334717	-1.339023	4.235474
O	-2.543923	-3.538626	3.706939
H	-2.870490	-4.340198	3.279943

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	1.441834
N1	C8	1.353623
N1	H2	1.008460
C3	C4	1.523888
C3	H6	1.091183
C3	H5	1.090389
C4	O19	1.332063
C4	O7	1.205336
C8	C9	1.536054
C8	O10	1.214565
C9	N11	1.449454
C9	H12	1.092518
C9	H13	1.091363
N11	C15	1.323584
N11	H14	1.019207
C15	C16	1.545329
C15	O17	1.233112
C16	C25	1.536953
C16	N21	1.505401
C16	H18	1.088534
O19	H20	0.972468
N21	H24	1.058065
N21	H23	1.018010
N21	H22	1.017572
C25	C28	1.505658
C25	H27	1.094672
C25	H26	1.093641
C28	C30	1.392666
C28	C29	1.391821
C29	C31	1.386180
C29	H32	1.085902
C30	C33	1.385218
C30	H34	1.084793
C31	C35	1.392942
C31	H36	1.083378
C33	C35	1.392181
C33	H37	1.082845
C35	O38	1.361840
O38	H39	0.965137

Total SCF energy

	Value	Units
Total Energy	-1047.12511678	Eh
Nuclear Repulsion	1823.06376141	Eh
Electronic Energy	-2870.18887818	Eh
One Electron Energy	-5029.41842516	Eh
Two Electron Energy	2159.22954698	Eh
Potential Energy	-2089.09806836	Eh
Kinetic Energy	1041.97295159	Eh
Virial Ratio	2.00494462
Dispersion correction	-0.088467813	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.28319	-7.31075	3.97244
y	-3.68532	2.74372	-0.94160
z	-3.84766	1.64156	-2.20610
μ [Debye]			11.79508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12511678	Eh
Final Single Point Energy	-1047.22046768
Nuclear Repulsion	1823.06376141	Eh
Zero point vibrational energy	0.32454545	Eh
Dispersion correction	-0.088467813	Eh


Total enthalpy	-1046.87323097	Eh
Final Gibbs free energy	-1046.93538904	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License