/YGG YGG-H_tt_026_OptFreq

Title:	/YGG YGG-H_tt_026_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303572
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_026_OptFreq
N	0.331878	2.282037	-2.192592
H	1.032484	2.485448	-1.500367
C	0.650932	2.445089	-3.588486
C	1.179322	1.200962	-4.283520
H	-0.233911	2.751382	-4.144957
H	1.401515	3.227850	-3.703490
O	1.281212	1.100212	-5.469812
C	-0.727885	1.512689	-1.836334
C	-0.795782	1.160392	-0.349704
O	-1.525253	1.058378	-2.628462
N	-0.029513	-0.070211	-0.156753
H	-1.831479	0.969475	-0.081857
H	-0.382590	1.938059	0.290642
H	-0.497668	-0.954490	-0.285875
C	1.286269	-0.054066	-0.025793
C	2.028555	-1.406833	-0.044536
O	1.972198	0.966480	0.095377
H	1.882808	-1.869026	-1.020319
O	1.568622	0.202803	-3.438307
H	1.843270	-0.510409	-4.030570
N	3.471304	-0.992630	0.062248
H	3.923453	-1.372790	0.891336
H	4.022336	-1.238785	-0.755989
H	3.382396	0.061126	0.137658
C	1.652433	-2.383825	1.075690
H	1.770440	-1.884451	2.041602
H	2.360373	-3.218753	1.045834
C	0.239997	-2.897975	0.928749
C	-0.737398	-2.584892	1.866935
C	-0.120202	-3.678391	-0.172754
C	-2.044079	-3.027443	1.714189
H	-0.482794	-1.984174	2.733584
C	-1.418509	-4.121501	-0.342919
H	0.625504	-3.959943	-0.910637
C	-2.390345	-3.796670	0.605415
H	-2.791755	-2.778909	2.459685
H	-1.699199	-4.729074	-1.193706
O	-3.639936	-4.260707	0.389212
H	-4.228292	-4.006047	1.104854

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	1.441146
N1	C8	1.357171
N1	H2	1.005684
C3	C4	1.519908
C3	H6	1.090557
C3	H5	1.089230
C4	O19	1.364647
C4	O7	1.194915
C8	C9	1.529311
C8	O10	1.212296
C9	N11	1.462458
C9	H13	1.088823
C9	H12	1.086674
N11	C15	1.322382
N11	H14	1.008856
C15	C16	1.543152
C15	O17	1.235595
C16	C25	1.533260
C16	N21	1.504823
C16	H18	1.089503
O19	H20	0.966891
N21	H24	1.060185
N21	H22	1.018011
N21	H23	1.016730
C25	C28	1.510271
C25	H27	1.095069
C25	H26	1.093749
C28	C30	1.397176
C28	C29	1.390509
C29	C31	1.388019
C29	H32	1.084788
C30	C33	1.382354
C30	H34	1.086195
C31	C35	1.393194
C31	H36	1.084690
C33	C35	1.396180
C33	H37	1.082483
C35	O38	1.350389
O38	H39	0.960811

Total SCF energy

	Value	Units
Total Energy	-1047.12456984	Eh
Nuclear Repulsion	1745.83310575	Eh
Electronic Energy	-2792.95767558	Eh
One Electron Energy	-4875.47060747	Eh
Two Electron Energy	2082.51293189	Eh
Potential Energy	-2089.10034600	Eh
Kinetic Energy	1041.97577617	Eh
Virial Ratio	2.00494138
Dispersion correction	-0.082589061	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.01470	-3.42230	3.59240
y	-3.02747	2.07685	-0.95062
z	8.76092	-5.64122	3.11970
μ [Debye]			12.33272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12456984	Eh
Final Single Point Energy	-1047.21302015
Nuclear Repulsion	1745.83310575	Eh
Zero point vibrational energy	0.32345481	Eh
Dispersion correction	-0.082589061	Eh


Total enthalpy	-1046.86568437	Eh
Final Gibbs free energy	-1046.93008169	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License