/YGG YGG-H_tt_029_OptFreq

Title:	/YGG YGG-H_tt_029_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303569
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_029_OptFreq
N	-2.989863	1.431164	1.351020
H	-2.656842	2.338837	1.640884
C	-4.268167	1.022826	1.889358
C	-4.698987	2.047778	2.913174
H	-5.033239	0.945977	1.113203
H	-4.188551	0.046060	2.371374
O	-4.045391	3.012519	3.215734
C	-2.206707	0.580459	0.677074
C	-0.853913	1.134939	0.225741
O	-2.515128	-0.571629	0.411178
N	-0.021096	-0.020480	-0.045888
H	-0.391872	1.756758	0.993690
H	-0.991486	1.743819	-0.671028
H	-0.538406	-0.894382	-0.020703
C	1.296771	0.000825	0.032589
C	2.012993	-1.360024	0.084986
O	2.006485	1.004817	0.104876
H	1.559962	-2.097846	-0.575346
O	-5.890009	1.748312	3.435201
H	-6.117356	2.433256	4.078594
N	3.393914	-1.024380	-0.407907
H	3.508008	-1.168897	-1.409468
H	3.441188	0.007908	-0.208887
H	4.123650	-1.532376	0.087627
C	2.111245	-1.877216	1.533065
H	2.752632	-1.191455	2.095048
H	2.597096	-2.857165	1.517408
C	0.758308	-1.954654	2.193788
C	0.320357	-0.918505	3.017464
C	-0.110403	-3.008151	1.928336
C	-0.958994	-0.916535	3.543782
H	0.988020	-0.093989	3.247474
C	-1.396875	-3.018466	2.446259
H	0.212042	-3.837950	1.306637
C	-1.828166	-1.962342	3.242474
H	-1.301157	-0.113843	4.185328
H	-2.068017	-3.839672	2.220057
O	-3.085962	-1.888624	3.747197
H	-3.589896	-2.668684	3.500879

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	1.445894
N1	C8	1.338370
N1	H2	1.009353
C3	C4	1.511401
C3	H5	1.092546
C3	H6	1.092131
C4	O19	1.334438
C4	O7	1.203933
C8	C9	1.530098
C8	O10	1.221937
C9	N11	1.449952
C9	H13	1.092637
C9	H12	1.090819
N11	C15	1.320373
N11	H14	1.015849
C15	C16	1.538710
C15	O17	1.231633
C16	C25	1.540803
C16	N21	1.504175
C16	H18	1.088879
O19	H20	0.966845
N21	H23	1.052360
N21	H22	1.018345
N21	H24	1.017904
C25	C28	1.507644
C25	H26	1.094290
C25	H27	1.093890
C28	C29	1.394219
C28	C30	1.391035
C29	C31	1.383385
C29	H32	1.085590
C30	C33	1.386853
C30	H34	1.085839
C31	C35	1.392824
C31	H36	1.083038
C33	C35	1.391175
C33	H37	1.084425
C35	O38	1.357288
O38	H39	0.960789

Total SCF energy

	Value	Units
Total Energy	-1047.13759092	Eh
Nuclear Repulsion	1769.04828254	Eh
Electronic Energy	-2816.18587346	Eh
One Electron Energy	-4923.23398687	Eh
Two Electron Energy	2107.04811340	Eh
Potential Energy	-2089.13107477	Eh
Kinetic Energy	1041.99348385	Eh
Virial Ratio	2.00493679
Dispersion correction	-0.084893583	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.88363	-7.76486	4.11877
y	-5.95483	4.21102	-1.74380
z	-4.46209	2.18963	-2.27246
μ [Debye]			12.75192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13759092	Eh
Final Single Point Energy	-1047.2281189
Nuclear Repulsion	1769.04828254	Eh
Zero point vibrational energy	0.32347968	Eh
Dispersion correction	-0.084893583	Eh


Total enthalpy	-1046.88160484	Eh
Final Gibbs free energy	-1046.94558659	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License