/YGG YGG-H_cc_055_OptFreq

Title:	/YGG YGG-H_cc_055_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304103
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_055_OptFreq
N	-3.117477	-1.918376	-0.261995
H	-4.066036	-1.681891	-0.512774
C	-2.649937	-3.259580	-0.577341
C	-1.763096	-3.822245	0.534253
H	-3.521710	-3.908113	-0.682700
H	-2.084490	-3.309801	-1.509637
O	-0.622866	-4.180212	0.346113
C	-2.279664	-0.826819	-0.177816
C	-0.818561	-1.179008	0.071406
O	-2.665787	0.312756	-0.230437
N	0.018025	-0.018513	0.017777
H	-0.509724	-1.914957	-0.671517
H	-0.794076	-1.648284	1.062217
H	-0.442750	0.883172	0.014893
C	1.371315	-0.021601	-0.062612
C	2.155805	-1.349601	-0.163701
O	2.034233	0.987276	-0.131874
H	3.163816	-1.073952	0.141905
O	-2.280024	-3.845276	1.757080
H	-3.170339	-3.470955	1.771121
N	1.771164	-2.475241	0.778599
H	2.488313	-3.200897	0.668974
H	1.755540	-2.172896	1.751484
H	0.880787	-2.946325	0.561753
C	2.205638	-1.910620	-1.590386
H	2.591418	-1.111195	-2.224850
H	1.199222	-2.144981	-1.945277
C	3.083554	-3.138042	-1.649131
C	2.532556	-4.416375	-1.667606
C	4.476084	-3.013722	-1.619789
C	3.341458	-5.546688	-1.660902
H	1.454421	-4.543216	-1.699485
C	5.292515	-4.128275	-1.613715
H	4.929612	-2.027273	-1.620479
C	4.725827	-5.404699	-1.635761
H	2.894701	-6.534822	-1.686654
H	6.371095	-4.034725	-1.605924
O	5.575786	-6.456191	-1.632326
H	5.092774	-7.284707	-1.687779

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	1.454945
N1	C8	1.378591
N1	H2	1.009247
C3	C4	1.529287
C3	H5	1.091643
C3	H6	1.091526
C4	O19	1.327799
C4	O7	1.209819
C8	C9	1.523473
C8	O10	1.204363
C9	N11	1.431608
C9	H13	1.096597
C9	H12	1.090383
N11	C15	1.355679
N11	H14	1.012600
C15	C16	1.545713
C15	O17	1.209169
C16	C25	1.533837
C16	N21	1.517545
C16	H18	1.088790
O19	H20	0.965906
N21	H24	1.030395
N21	H22	1.026108
N21	H23	1.018902
C25	C28	1.510216
C25	H27	1.092587
C25	H26	1.091078
C28	C30	1.398376
C28	C29	1.392148
C29	C31	1.389955
C29	H32	1.086039
C30	C33	1.381602
C30	H34	1.085712
C31	C35	1.391859
C31	H36	1.084741
C33	C35	1.396739
C33	H37	1.082657
C35	O38	1.352064
O38	H39	0.960632

Total SCF energy

	Value	Units
Total Energy	-1047.10397332	Eh
Nuclear Repulsion	1725.58847536	Eh
Electronic Energy	-2772.69244868	Eh
One Electron Energy	-4833.54720255	Eh
Two Electron Energy	2060.85475387	Eh
Potential Energy	-2089.05374706	Eh
Kinetic Energy	1041.94977374	Eh
Virial Ratio	2.00494669
Dispersion correction	-0.085180531	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.35402	-2.08266	-1.72864
y	-4.32312	2.38738	-1.93575
z	-1.08787	2.06158	0.97370
μ [Debye]			7.04559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10397332	Eh
Final Single Point Energy	-1047.19431589
Nuclear Repulsion	1725.58847536	Eh
Zero point vibrational energy	0.32426723	Eh
Dispersion correction	-0.085180531	Eh


Total enthalpy	-1046.84675396	Eh
Final Gibbs free energy	-1046.91077713	Eh

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