/YGG YGG-H_tt_015_OptFreq

Title:	/YGG YGG-H_tt_015_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303583
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_015_OptFreq
N	0.491705	2.059400	2.293608
H	1.184010	2.312439	1.606936
C	0.883575	2.006029	3.675552
C	1.949956	0.958685	3.940996
H	1.273337	2.968919	4.014376
H	0.008374	1.775412	4.281673
O	2.566866	0.359666	3.087613
C	-0.616389	1.401702	1.860826
C	-0.707396	1.234557	0.341205
O	-1.435630	0.890032	2.598131
N	0.010663	-0.000091	0.019794
H	-0.257598	2.058872	-0.208555
H	-1.750560	1.123735	0.058232
H	-0.481373	-0.865046	0.156019
C	1.347736	-0.007750	-0.000111
C	2.082306	-1.362282	0.030454
O	2.037042	1.002915	-0.048364
H	2.368289	-1.584991	-1.000183
O	2.151351	0.799616	5.243698
H	2.824356	0.119606	5.385675
N	3.345280	-1.019678	0.764186
H	4.073902	-1.718842	0.648098
H	3.643242	-0.100835	0.411066
H	3.138995	-0.880633	1.767791
C	1.395643	-2.584075	0.659188
H	1.970950	-3.467684	0.371244
H	0.421245	-2.713520	0.183403
C	1.281483	-2.525766	2.164670
C	2.313371	-3.035411	2.955079
C	0.191397	-1.945847	2.807083
C	2.287004	-2.932371	4.335136
H	3.149584	-3.549045	2.487858
C	0.146907	-1.833494	4.187645
H	-0.652385	-1.562893	2.247931
C	1.204761	-2.312927	4.955690
H	3.084255	-3.338401	4.945280
H	-0.710850	-1.365330	4.658681
O	1.250752	-2.193958	6.305740
H	0.433598	-1.813779	6.639370

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	1.437421
N1	C8	1.359316
N1	H2	1.007389
C3	C4	1.518077
C3	H5	1.092645
C3	H6	1.089286
C4	O19	1.327741
C4	O7	1.211472
C8	C9	1.531492
C8	O10	1.215146
C9	N11	1.463991
C9	H12	1.088140
C9	H13	1.086530
N11	C15	1.337243
N11	H14	1.004392
C15	C16	1.541196
C15	O17	1.224302
C16	C25	1.536096
C16	N21	1.500281
C16	H18	1.092519
O19	H20	0.967216
N21	H24	1.033978
N21	H23	1.028469
N21	H22	1.016463
C25	C28	1.510930
C25	H26	1.093003
C25	H27	1.092053
C28	C29	1.396165
C28	C30	1.391865
C29	C31	1.384149
C29	H32	1.086907
C30	C33	1.385841
C30	H34	1.082254
C31	C35	1.392856
C31	H36	1.082934
C33	C35	1.392409
C33	H37	1.084804
C35	O38	1.356062
O38	H39	0.961034

Total SCF energy

	Value	Units
Total Energy	-1047.13884700	Eh
Nuclear Repulsion	1894.41235935	Eh
Electronic Energy	-2941.55120635	Eh
One Electron Energy	-5172.17724830	Eh
Two Electron Energy	2230.62604195	Eh
Potential Energy	-2089.16959497	Eh
Kinetic Energy	1042.03074797	Eh
Virial Ratio	2.00490206
Dispersion correction	-0.091129193	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.42192	-0.58170	1.84022
y	-3.79311	3.04216	-0.75096
z	-5.88485	3.97768	-1.90717
μ [Debye]			7.00156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.138847	Eh
Final Single Point Energy	-1047.23601157
Nuclear Repulsion	1894.41235935	Eh
Zero point vibrational energy	0.32522993	Eh
Dispersion correction	-0.091129193	Eh


Total enthalpy	-1046.88799308	Eh
Final Gibbs free energy	-1046.9502224	Eh

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