/YGG YGG-H_tt_017_OptFreq

Title:	/YGG YGG-H_tt_017_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303581
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_017_OptFreq
N	0.537835	2.383358	-2.577894
H	0.356378	3.239019	-2.082499
C	1.316819	2.388284	-3.803326
C	2.531263	1.456511	-3.746074
H	0.725506	2.061849	-4.657587
H	1.672598	3.401734	-3.993065
O	3.010955	0.945142	-4.705413
C	0.069274	1.201274	-2.116802
C	-0.605628	1.164266	-0.736400
O	0.284273	0.160795	-2.714914
N	-0.043895	-0.001178	-0.057713
H	-1.679477	1.024090	-0.849601
H	-0.423171	2.068250	-0.158183
H	-0.516847	-0.879515	-0.205900
C	1.301888	-0.036391	-0.018381
C	1.998538	-1.385309	-0.219742
O	1.992512	0.972813	0.049547
H	1.495252	-1.916725	-1.027889
O	3.085142	1.259846	-2.510386
H	2.588643	1.726880	-1.823256
N	3.364898	-1.022009	-0.739411
H	3.298975	-0.436845	-1.592298
H	3.839571	-0.435707	-0.049809
H	3.924402	-1.851858	-0.928918
C	2.093806	-2.255477	1.033541
H	2.624879	-1.708820	1.817535
H	2.675735	-3.152329	0.798784
C	0.707426	-2.627137	1.504191
C	0.171683	-2.071885	2.659349
C	-0.086721	-3.491324	0.747312
C	-1.124971	-2.365054	3.058066
H	0.769359	-1.398312	3.264254
C	-1.383942	-3.786044	1.126096
H	0.314368	-3.957328	-0.148231
C	-1.908902	-3.221254	2.289620
H	-1.524877	-1.929332	3.967438
H	-1.999225	-4.463643	0.547840
O	-3.181238	-3.547968	2.614351
H	-3.430978	-3.146135	3.450425

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	1.452076
N1	C8	1.352582
N1	H2	1.005236
C3	C4	1.531781
C3	H6	1.090716
C3	H5	1.089024
C4	O19	1.368351
C4	O7	1.188248
C8	C9	1.537001
C8	O10	1.219245
C9	N11	1.460965
C9	H12	1.088860
C9	H13	1.088491
N11	C15	1.346818
N11	H14	1.008523
C15	C16	1.531485
C15	O17	1.224773
C16	C25	1.528721
C16	N21	1.506314
C16	H18	1.090322
O19	H20	0.967874
N21	H22	1.036426
N21	H23	1.022064
N21	H24	1.018630
C25	C28	1.510527
C25	H27	1.094576
C25	H26	1.093398
C28	C30	1.396551
C28	C29	1.389142
C29	C31	1.387889
C29	H32	1.084817
C30	C33	1.383156
C30	H34	1.086292
C31	C35	1.392169
C31	H36	1.084775
C33	C35	1.395836
C33	H37	1.082633
C35	O38	1.353156
O38	H39	0.960656

Total SCF energy

	Value	Units
Total Energy	-1047.12277740	Eh
Nuclear Repulsion	1780.58077415	Eh
Electronic Energy	-2827.70355154	Eh
One Electron Energy	-4944.79777858	Eh
Two Electron Energy	2117.09422703	Eh
Potential Energy	-2089.10212092	Eh
Kinetic Energy	1041.97934352	Eh
Virial Ratio	2.00493621
Dispersion correction	-0.086246749	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.69723	-0.74186	0.95537
y	-0.90094	1.65572	0.75478
z	4.78901	-3.37841	1.41059
μ [Debye]			4.73634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1227774	Eh
Final Single Point Energy	-1047.21526671
Nuclear Repulsion	1780.58077415	Eh
Zero point vibrational energy	0.32459298	Eh
Dispersion correction	-0.086246749	Eh


Total enthalpy	-1046.86731368	Eh
Final Gibbs free energy	-1046.93020927	Eh

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