/YGG YGG-H_cc_067_OptFreq

Title:	/YGG YGG-H_cc_067_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304092
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_067_OptFreq
N	-2.500727	-1.352304	-1.408831
H	-3.428222	-1.241229	-1.787620
C	-1.474864	-1.931254	-2.247193
C	-1.182192	-3.374541	-1.862879
H	-1.815931	-1.910473	-3.281432
H	-0.553754	-1.356445	-2.176297
O	-0.240466	-3.724585	-1.168291
C	-2.321519	-0.805415	-0.166517
C	-0.934554	-0.948186	0.469700
O	-3.212511	-0.244224	0.423553
N	-0.001316	0.011338	-0.118502
H	-0.594355	-1.967315	0.328336
H	-1.078830	-0.764761	1.536461
H	-0.334016	0.965320	-0.033562
C	1.373305	0.021649	0.001625
C	2.245439	-1.224794	-0.245517
O	1.982975	1.053870	0.131343
H	3.180129	-0.997629	0.264223
O	-2.070352	-4.223876	-2.336109
H	-1.866560	-5.120408	-2.030959
N	1.755435	-2.537389	0.326929
H	2.523223	-3.208967	0.306868
H	1.449290	-2.454360	1.295071
H	0.984748	-2.945664	-0.250070
C	2.505492	-1.460053	-1.745038
H	1.578678	-1.796220	-2.214350
H	3.220872	-2.285270	-1.829714
C	3.035741	-0.245030	-2.458618
C	2.173949	0.604784	-3.147830
C	4.388892	0.069729	-2.417193
C	2.642318	1.743462	-3.776839
H	1.113295	0.377783	-3.196109
C	4.875518	1.207427	-3.041198
H	5.084180	-0.581057	-1.895800
C	4.000139	2.051058	-3.721438
H	1.976181	2.405152	-4.315545
H	5.934739	1.438350	-3.003643
O	4.406983	3.177343	-4.353941
H	5.354525	3.296177	-4.251925

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	1.445832
N1	C8	1.369141
N1	H2	1.008001
C3	C4	1.521983
C3	H5	1.089224
C3	H6	1.088060
C4	O19	1.316869
C4	O7	1.221405
C8	C9	1.532589
C8	O10	1.207056
C9	N11	1.462054
C9	H13	1.091989
C9	H12	1.083671
N11	C15	1.379898
N11	H14	1.013896
C15	C16	1.541206
C15	O17	1.205821
C16	C25	1.539980
C16	N21	1.513507
C16	H18	1.088616
O19	H20	0.968719
N21	H24	1.045741
N21	H22	1.020254
N21	H23	1.018782
C25	C28	1.505537
C25	H27	1.095409
C25	H26	1.091900
C28	C29	1.392797
C28	C30	1.389895
C29	C31	1.382610
C29	H32	1.085747
C30	C33	1.385837
C30	H34	1.085725
C31	C35	1.393328
C31	H36	1.082486
C33	C35	1.393100
C33	H37	1.084751
C35	O38	1.354289
O38	H39	0.960398

Total SCF energy

	Value	Units
Total Energy	-1047.09508785	Eh
Nuclear Repulsion	1744.06275727	Eh
Electronic Energy	-2791.15784513	Eh
One Electron Energy	-4871.51496535	Eh
Two Electron Energy	2080.35712022	Eh
Potential Energy	-2089.04249527	Eh
Kinetic Energy	1041.94740742	Eh
Virial Ratio	2.00494044
Dispersion correction	-0.084336089	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.14592	-4.36159	0.78433
y	-6.35950	2.42689	-3.93262
z	0.94513	0.09554	1.04068
μ [Debye]			10.53043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.09508785	Eh
Final Single Point Energy	-1047.18457543
Nuclear Repulsion	1744.06275727	Eh
Zero point vibrational energy	0.32448576	Eh
Dispersion correction	-0.084336089	Eh


Total enthalpy	-1046.83687368	Eh
Final Gibbs free energy	-1046.90108789	Eh

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