/YGG YGG-H_cc_129_OptFreq

Title:	/YGG YGG-H_cc_129_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304031
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_129_OptFreq
N	-1.116823	-2.436281	-2.559811
H	-0.841660	-2.612904	-3.513656
C	-1.991005	-3.385183	-1.924597
C	-1.266382	-4.395428	-1.046234
H	-2.739134	-2.894560	-1.294576
H	-2.551084	-3.926977	-2.685235
O	-0.210612	-4.193464	-0.478920
C	-0.515908	-1.349810	-2.002076
C	-0.890398	-1.003037	-0.557265
O	0.277800	-0.672055	-2.616089
N	-0.011897	-0.015134	0.033851
H	-0.969814	-1.901956	0.053012
H	-1.894867	-0.574174	-0.569239
H	-0.343135	0.935476	-0.054617
C	1.371944	0.005476	0.021667
C	2.196958	-1.281991	0.180557
O	1.980311	1.043703	0.030714
H	2.982616	-0.995274	0.879398
O	-1.944201	-5.523257	-0.934212
H	-1.479090	-6.128957	-0.339023
N	1.424866	-2.390918	0.868059
H	2.082198	-3.048456	1.285827
H	0.835483	-2.020125	1.613369
H	0.832247	-2.942726	0.220054
C	2.847578	-1.842729	-1.091922
H	2.083984	-2.054638	-1.839241
H	3.320754	-2.793486	-0.820867
C	3.893431	-0.910536	-1.652658
C	5.189810	-0.932777	-1.151409
C	3.578262	0.000735	-2.658491
C	6.158036	-0.065089	-1.633940
H	5.463455	-1.644103	-0.377046
C	4.534483	0.869803	-3.151475
H	2.571258	0.035692	-3.055793
C	5.828931	0.841864	-2.637947
H	7.167450	-0.098004	-1.237571
H	4.296242	1.579848	-3.933158
O	6.725615	1.717004	-3.159175
H	7.579014	1.611861	-2.732032

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	1.438091
N1	C8	1.361097
N1	H2	1.008331
C3	C4	1.522234
C3	H5	1.094228
C3	H6	1.088944
C4	O19	1.320601
C4	O7	1.215436
C8	C9	1.532310
C8	O10	1.210924
C9	N11	1.448149
C9	H13	1.092257
C9	H12	1.089404
N11	C15	1.384048
N11	H14	1.010547
C15	C16	1.537357
C15	O17	1.203373
C16	C25	1.535232
C16	N21	1.516082
C16	H18	1.089883
O19	H20	0.968220
N21	H24	1.037111
N21	H23	1.019974
N21	H22	1.019300
C25	C28	1.509045
C25	H27	1.096041
C25	H26	1.089251
C28	C30	1.393358
C28	C29	1.390088
C29	C31	1.386788
C29	H32	1.086510
C30	C33	1.382993
C30	H34	1.083110
C31	C35	1.392445
C31	H36	1.084946
C33	C35	1.392870
C33	H37	1.082567
C35	O38	1.357052
O38	H39	0.960102

Total SCF energy

	Value	Units
Total Energy	-1047.11131107	Eh
Nuclear Repulsion	1744.10463813	Eh
Electronic Energy	-2791.21594921	Eh
One Electron Energy	-4872.87071168	Eh
Two Electron Energy	2081.65476247	Eh
Potential Energy	-2089.07738347	Eh
Kinetic Energy	1041.96607239	Eh
Virial Ratio	2.00493801
Dispersion correction	-0.084568556	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.68515	-0.20566	-2.89081
y	-5.95387	2.09240	-3.86148
z	4.86351	-2.13030	2.73320
μ [Debye]			14.09225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11131107	Eh
Final Single Point Energy	-1047.20040417
Nuclear Repulsion	1744.10463813	Eh
Zero point vibrational energy	0.32442323	Eh
Dispersion correction	-0.084568556	Eh


Total enthalpy	-1046.85311398	Eh
Final Gibbs free energy	-1046.91702424	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License