/YGG YGG-H_tt_065_OptFreq

Title:	/YGG YGG-H_tt_065_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303533
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_065_OptFreq
N	-3.150081	0.476788	0.252089
H	-2.964550	0.345378	1.232252
C	-4.434502	0.025108	-0.267832
C	-4.294916	-1.348914	-0.932204
H	-5.134897	-0.058897	0.557924
H	-4.806846	0.754803	-0.988950
O	-4.713572	-2.363838	-0.428961
C	-2.169411	0.898722	-0.567717
C	-0.828425	1.196880	0.092183
O	-2.298263	0.962628	-1.783006
N	-0.004036	0.008158	-0.101570
H	-0.928863	1.419497	1.157198
H	-0.366207	2.044373	-0.409995
H	-0.472948	-0.885834	-0.145743
C	1.312021	0.005207	0.066872
C	2.022079	-1.364631	-0.043595
O	2.009700	0.991934	0.287219
H	1.699391	-1.890583	-0.941033
O	-3.640644	-1.370436	-2.085386
H	-3.290056	-0.480017	-2.291072
N	3.465672	-0.973525	-0.203660
H	4.087783	-1.514848	0.393143
H	3.793823	-1.035495	-1.165396
H	3.446697	0.041562	0.084874
C	1.847052	-2.254785	1.202077
H	2.371318	-1.789348	2.042033
H	2.319073	-3.221175	1.002595
C	0.386619	-2.407302	1.545254
C	-0.155098	-1.704782	2.618615
C	-0.477022	-3.109433	0.705458
C	-1.523264	-1.659839	2.824915
H	0.498780	-1.163930	3.294994
C	-1.852823	-3.060615	0.886325
H	-0.081263	-3.693585	-0.120457
C	-2.384876	-2.310271	1.939469
H	-1.945273	-1.119723	3.664184
H	-2.515049	-3.594914	0.215765
O	-3.708672	-2.163491	2.144875
H	-4.215476	-2.492874	1.382498

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	1.457419
N1	C8	1.346040
N1	H2	1.006186
C3	C4	1.532583
C3	H6	1.091378
C3	H5	1.086040
C4	O19	1.326033
C4	O7	1.207724
C8	C9	1.524011
C8	O10	1.223770
C9	N11	1.459526
C9	H12	1.092659
C9	H13	1.088151
N11	C15	1.326796
N11	H14	1.010471
C15	C16	1.546881
C15	O17	1.228389
C16	C25	1.541009
C16	N21	1.504176
C16	H18	1.089104
O19	H20	0.978808
N21	H24	1.055468
N21	H23	1.018067
N21	H22	1.017952
C25	C28	1.507944
C25	H26	1.094081
C25	H27	1.093849
C28	C30	1.394317
C28	C29	1.392514
C29	C31	1.384362
C29	H32	1.085157
C30	C33	1.388497
C30	H34	1.086275
C31	C35	1.396228
C31	H36	1.083600
C33	C35	1.398288
C33	H37	1.083360
C35	O38	1.347654
O38	H39	0.972914

Total SCF energy

	Value	Units
Total Energy	-1047.12590127	Eh
Nuclear Repulsion	1835.88782189	Eh
Electronic Energy	-2883.01372316	Eh
One Electron Energy	-5054.72052085	Eh
Two Electron Energy	2171.70679769	Eh
Potential Energy	-2089.10635210	Eh
Kinetic Energy	1041.98045083	Eh
Virial Ratio	2.00493814
Dispersion correction	-0.089388994	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.04296	-6.77107	5.27189
y	-0.43243	0.65904	0.22661
z	2.68734	-2.65024	0.03710
μ [Debye]			13.41278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12590127	Eh
Final Single Point Energy	-1047.22187547
Nuclear Repulsion	1835.88782189	Eh
Zero point vibrational energy	0.32542773	Eh
Dispersion correction	-0.089388994	Eh


Total enthalpy	-1046.87402853	Eh
Final Gibbs free energy	-1046.93602284	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License