/YGG YGG-H_cc_118_OptFreq

Title:	/YGG YGG-H_cc_118_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304042
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_118_OptFreq
N	-0.878412	-1.398663	2.591647
H	-1.010615	-2.065681	3.335836
C	-0.704727	-0.020424	2.957423
C	0.745852	0.434716	3.007808
H	-1.250857	0.656549	2.300797
H	-1.123464	0.141084	3.953474
O	1.711246	-0.286082	2.882851
C	-1.057752	-1.952519	1.356962
C	-0.909346	-1.103835	0.088280
O	-1.345229	-3.122006	1.229250
N	0.058155	-0.017985	0.081458
H	-1.884737	-0.657021	-0.113400
H	-0.730379	-1.812257	-0.718147
H	-0.304862	0.919946	-0.004093
C	1.405442	-0.017597	0.056982
C	2.255951	-1.304677	0.018634
O	2.029330	1.034899	0.041821
H	2.559302	-1.424316	-1.024945
O	0.817842	1.742860	3.209780
H	1.744166	2.018778	3.235905
N	3.496263	-0.899143	0.764082
H	3.239373	-0.755668	1.749392
H	4.206007	-1.629728	0.693991
H	3.811102	0.002365	0.397246
C	1.787771	-2.654190	0.566930
H	0.960179	-3.021804	-0.036016
H	1.427974	-2.530289	1.587334
C	2.929445	-3.646491	0.537040
C	3.632076	-3.960419	1.701636
C	3.339001	-4.231435	-0.659210
C	4.715819	-4.823306	1.677773
H	3.313402	-3.540401	2.651340
C	4.419694	-5.099275	-0.699400
H	2.797680	-4.025048	-1.577569
C	5.115076	-5.396714	0.472024
H	5.252607	-5.077498	2.582975
H	4.715794	-5.555346	-1.638131
O	6.177597	-6.233253	0.505429
H	6.345713	-6.603900	-0.364749

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	1.436489
N1	C8	1.365052
N1	H2	1.008071
C3	C4	1.521141
C3	H6	1.092494
C3	H5	1.089820
C4	O19	1.325600
C4	O7	1.211260
C8	C9	1.533572
C8	O10	1.211055
C9	N11	1.454364
C9	H12	1.091652
C9	H13	1.088217
N11	C15	1.347509
N11	H14	1.009364
C15	C16	1.543182
C15	O17	1.223607
C16	C25	1.530035
C16	N21	1.502839
C16	H18	1.093340
O19	H20	0.966897
N21	H22	1.028306
N21	H24	1.022941
N21	H23	1.020982
C25	C28	1.512936
C25	H27	1.089050
C25	H26	1.087930
C28	C29	1.395896
C28	C30	1.393165
C29	C31	1.385512
C29	H32	1.086235
C30	C33	1.386600
C30	H34	1.085821
C31	C35	1.393569
C31	H36	1.082657
C33	C35	1.394367
C33	H37	1.084846
C35	O38	1.352725
O38	H39	0.960652

Total SCF energy

	Value	Units
Total Energy	-1047.12443341	Eh
Nuclear Repulsion	1778.22172977	Eh
Electronic Energy	-2825.34616318	Eh
One Electron Energy	-4939.83698924	Eh
Two Electron Energy	2114.49082606	Eh
Potential Energy	-2089.10439372	Eh
Kinetic Energy	1041.97996031	Eh
Virial Ratio	2.00493721
Dispersion correction	-0.087485892	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.34602	0.22168	0.56770
y	0.50167	1.36694	1.86861
z	-2.48736	2.13304	-0.35432
μ [Debye]			5.04502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12443341	Eh
Final Single Point Energy	-1047.21642411
Nuclear Repulsion	1778.22172977	Eh
Zero point vibrational energy	0.32491884	Eh
Dispersion correction	-0.087485892	Eh


Total enthalpy	-1046.86846319	Eh
Final Gibbs free energy	-1046.93200159	Eh

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