/YGG YGG-H_tt_003_OptFreq

Title:	/YGG YGG-H_tt_003_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303595
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_003_OptFreq
N	-0.474933	3.148802	-1.561329
H	-1.032717	3.621913	-0.870877
C	-0.303036	3.789717	-2.862702
C	-1.209405	3.188941	-3.944781
H	-0.552840	4.842507	-2.766431
H	0.742107	3.694905	-3.164980
O	-2.049501	3.827776	-4.505742
C	0.053925	1.952304	-1.274067
C	-0.153399	1.455249	0.162749
O	0.673941	1.275142	-2.087825
N	0.310182	0.090899	0.275270
H	-1.207719	1.499080	0.435725
H	0.408398	2.089445	0.848645
H	-0.317009	-0.653050	0.010013
C	1.618348	-0.160460	0.258077
C	2.069688	-1.592181	-0.098561
O	2.492819	0.671119	0.486584
H	1.766254	-1.793535	-1.125802
O	-0.989325	1.894631	-4.217383
H	-0.261942	1.554093	-3.668552
N	3.569921	-1.479080	-0.074965
H	3.995805	-2.093424	0.615972
H	3.999050	-1.653147	-0.980411
H	3.701312	-0.464246	0.200704
C	1.585816	-2.704396	0.837592
H	1.883028	-2.465439	1.862686
H	2.096319	-3.630287	0.552608
C	0.089002	-2.896293	0.768509
C	-0.524188	-3.291635	-0.423119
C	-0.712582	-2.660560	1.879636
C	-1.897075	-3.433933	-0.509196
H	0.075446	-3.505519	-1.302957
C	-2.091124	-2.808052	1.812352
H	-0.260814	-2.355181	2.817296
C	-2.689219	-3.194094	0.615042
H	-2.373683	-3.745166	-1.430024
H	-2.699630	-2.628120	2.692155
O	-4.023664	-3.354833	0.474210
H	-4.474733	-3.212368	1.310466

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	1.460785
N1	C8	1.339335
N1	H2	1.005824
C3	C4	1.534057
C3	H6	1.092101
C3	H5	1.086295
C4	O19	1.340890
C4	O7	1.195219
C8	C9	1.534434
C8	O10	1.226854
C9	N11	1.445344
C9	H13	1.090080
C9	H12	1.089967
N11	C15	1.332207
N11	H14	1.008558
C15	C16	1.542959
C15	O17	1.228185
C16	C25	1.532167
C16	N21	1.504675
C16	H18	1.089881
O19	H20	0.972763
N21	H24	1.059785
N21	H22	1.017934
N21	H23	1.016997
C25	C28	1.510645
C25	H27	1.095036
C25	H26	1.093734
C28	C29	1.397238
C28	C30	1.390219
C29	C31	1.382923
C29	H32	1.086012
C30	C33	1.388041
C30	H34	1.084692
C31	C35	1.396039
C31	H36	1.082564
C33	C35	1.392946
C33	H37	1.084762
C35	O38	1.351449
O38	H39	0.960772

Total SCF energy

	Value	Units
Total Energy	-1047.12787612	Eh
Nuclear Repulsion	1692.33336131	Eh
Electronic Energy	-2739.46123743	Eh
One Electron Energy	-4768.49469442	Eh
Two Electron Energy	2029.03345699	Eh
Potential Energy	-2090.03803383	Eh
Kinetic Energy	1042.91015771	Eh
Virial Ratio	2.00404418
Dispersion correction	-0.081653958	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.49523	-4.66189	3.83334
y	-6.38541	4.31615	-2.06926
z	8.39133	-5.02016	3.37116
μ [Debye]			14.00091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12787612	Eh
Final Single Point Energy	-1047.21360656
Nuclear Repulsion	1692.33336131	Eh
Zero point vibrational energy	0.32392866	Eh
Dispersion correction	-0.081653958	Eh


Total enthalpy	-1046.86529173	Eh
Final Gibbs free energy	-1046.93062862	Eh

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