/YGG YGG-H_tt_025_OptFreq

Title:	/YGG YGG-H_tt_025_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303573
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_tt_025_OptFreq
N	0.513297	2.451391	-2.384690
H	0.558911	3.187167	-1.698828
C	1.448324	2.512299	-3.504255
C	2.779443	1.925211	-3.040123
H	1.064220	1.915467	-4.326642
H	1.570815	3.548860	-3.810377
O	3.103128	0.769485	-3.203149
C	0.001921	1.269711	-2.006352
C	-0.608529	1.161214	-0.603610
O	0.089912	0.257231	-2.698620
N	0.023235	-0.007353	0.004429
H	-1.680828	0.988116	-0.678327
H	-0.429462	2.047939	0.001232
H	-0.447663	-0.885247	-0.139110
C	1.386910	-0.003546	-0.021856
C	2.060334	-1.355371	-0.290139
O	2.030142	1.023408	-0.009532
H	1.413485	-2.170404	0.038838
O	3.514363	2.804190	-2.375251
H	4.286461	2.342315	-2.003503
N	2.111457	-1.416759	-1.797150
H	2.331965	-2.352154	-2.130724
H	1.225576	-1.079834	-2.223911
H	2.829289	-0.763403	-2.157655
C	3.466053	-1.515678	0.312267
H	3.694050	-2.584141	0.339954
H	3.407363	-1.182513	1.349631
C	4.573090	-0.790693	-0.422057
C	5.249778	-1.420644	-1.463814
C	4.957399	0.507260	-0.083265
C	6.245971	-0.775550	-2.183341
H	5.015795	-2.451695	-1.716268
C	5.957166	1.163387	-0.781723
H	4.467952	1.013902	0.737945
C	6.598001	0.527458	-1.847733
H	6.757166	-1.289858	-2.989771
H	6.282472	2.156747	-0.493502
O	7.555391	1.227394	-2.499442
H	7.955576	0.692141	-3.189599

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	1.459935
N1	C8	1.342018
N1	H2	1.006903
C3	C4	1.527078
C3	H6	1.087738
C3	H5	1.086308
C4	O19	1.324676
C4	O7	1.211219
C8	C9	1.533658
C8	O10	1.229672
C9	N11	1.460954
C9	H12	1.088747
C9	H13	1.088200
N11	C15	1.363934
N11	H14	1.006502
C15	C16	1.533919
C15	O17	1.211831
C16	C25	1.537738
C16	N21	1.509127
C16	H18	1.091292
O19	H20	0.973479
N21	H23	1.039437
N21	H24	1.035433
N21	H22	1.017280
C25	C28	1.513395
C25	H26	1.092869
C25	H27	1.091131
C28	C30	1.395405
C28	C29	1.392840
C29	C31	1.387900
C29	H32	1.086990
C30	C33	1.384876
C30	H34	1.081957
C31	C35	1.390823
C31	H36	1.084510
C33	C35	1.396944
C33	H37	1.084278
C35	O38	1.353230
O38	H39	0.960708

Total SCF energy

	Value	Units
Total Energy	-1047.13044199	Eh
Nuclear Repulsion	1879.86944790	Eh
Electronic Energy	-2926.99988989	Eh
One Electron Energy	-5143.66839570	Eh
Two Electron Energy	2216.66850581	Eh
Potential Energy	-2089.14304214	Eh
Kinetic Energy	1042.01260015	Eh
Virial Ratio	2.00491150
Dispersion correction	-0.090382942	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.87871	1.18096	-1.69774
y	-5.75110	4.14214	-1.60896
z	1.93488	-1.87622	0.05866
μ [Debye]			5.94722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13044199	Eh
Final Single Point Energy	-1047.22746804
Nuclear Repulsion	1879.8694479	Eh
Zero point vibrational energy	0.3252743	Eh
Dispersion correction	-0.090382942	Eh


Total enthalpy	-1046.87963268	Eh
Final Gibbs free energy	-1046.9415907	Eh

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