/YGG YGG-H_tt_093_OptFreq

Title:	/YGG YGG-H_tt_093_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303506
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_093_OptFreq
N	-1.200186	1.749783	2.943247
H	-1.910935	2.300299	2.491294
C	-1.276628	1.587705	4.376034
C	-2.118718	0.373280	4.743874
H	-0.278637	1.461487	4.794444
H	-1.714237	2.478565	4.825777
O	-2.662733	-0.344795	3.950973
C	-0.487323	0.898741	2.193806
C	-0.695087	1.018155	0.674236
O	0.291447	0.080207	2.681045
N	0.008855	-0.057359	0.012418
H	-0.311861	1.978871	0.331303
H	-1.757634	0.962257	0.438155
H	-0.435248	-0.957712	0.078764
C	1.361049	-0.041431	0.135160
C	2.079018	-1.379799	0.363072
O	2.024648	0.971085	0.217106
H	2.936136	-1.436726	-0.307392
O	-2.169393	0.220081	6.071662
H	-2.725323	-0.546173	6.267504
N	2.624978	-1.174686	1.755283
H	3.037305	-2.042152	2.106962
H	3.311165	-0.419870	1.742483
H	1.836609	-0.861667	2.354728
C	1.279822	-2.679815	0.333749
H	0.902845	-2.820888	-0.681895
H	0.419582	-2.601717	1.004752
C	2.139624	-3.847517	0.759395
C	3.091655	-4.388439	-0.102419
C	2.039070	-4.371613	2.049169
C	3.922594	-5.418881	0.307100
H	3.181277	-4.012879	-1.117027
C	2.866283	-5.399023	2.474803
H	1.283129	-3.989216	2.729558
C	3.814563	-5.927031	1.601676
H	4.650471	-5.835444	-0.381038
H	2.780323	-5.814338	3.470887
O	4.594195	-6.929942	2.065589
H	5.189607	-7.242867	1.379692

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	1.443950
N1	C8	1.339443
N1	H2	1.006227
C3	C4	1.522908
C3	H6	1.089680
C3	H5	1.089488
C4	O19	1.337557
C4	O7	1.200115
C8	C9	1.538349
C8	O10	1.230399
C9	N11	1.445776
C9	H13	1.089892
C9	H12	1.089697
N11	C15	1.357847
N11	H14	1.006114
C15	C16	1.535790
C15	O17	1.213370
C16	C25	1.526308
C16	N21	1.509435
C16	H18	1.089685
O19	H20	0.966725
N21	H24	1.038673
N21	H22	1.022834
N21	H23	1.020178
C25	C28	1.511278
C25	H27	1.093781
C25	H26	1.092495
C28	C30	1.395817
C28	C29	1.393443
C29	C31	1.385632
C29	H32	1.085591
C30	C33	1.386008
C30	H34	1.086556
C31	C35	1.394924
C31	H36	1.084833
C33	C35	1.392975
C33	H37	1.082617
C35	O38	1.352358
O38	H39	0.960673

Total SCF energy

	Value	Units
Total Energy	-1047.14245746	Eh
Nuclear Repulsion	1686.29994421	Eh
Electronic Energy	-2733.44240167	Eh
One Electron Energy	-4757.03255065	Eh
Two Electron Energy	2023.59014898	Eh
Potential Energy	-2089.14193645	Eh
Kinetic Energy	1041.99947898	Eh
Virial Ratio	2.00493568
Dispersion correction	-0.082343948	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.54000	-2.11184	0.42816
y	-0.52833	1.10737	0.57904
z	-3.21484	2.85287	-0.36197
μ [Debye]			2.04867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14245746	Eh
Final Single Point Energy	-1047.2296879
Nuclear Repulsion	1686.29994421	Eh
Zero point vibrational energy	0.3246703	Eh
Dispersion correction	-0.082343948	Eh


Total enthalpy	-1046.88200566	Eh
Final Gibbs free energy	-1046.94613476	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License