/YGG YGG-H_tt_027_OptFreq

Title:	/YGG YGG-H_tt_027_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303571
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_027_OptFreq
N	-0.923002	1.274574	2.381434
H	-0.595554	0.322370	2.384451
C	-1.279408	1.888727	3.654493
C	-0.155537	2.763313	4.217286
H	-2.166548	2.508228	3.506989
H	-1.508622	1.107133	4.372020
O	0.408856	2.518317	5.257748
C	-0.974379	1.985465	1.241170
C	-0.756362	1.257678	-0.082341
O	-1.237827	3.179510	1.216736
N	0.000684	0.014197	-0.013467
H	-0.245872	1.955923	-0.742513
H	-1.737981	1.043914	-0.505994
H	-0.485048	-0.866306	-0.033076
C	1.334646	0.032981	0.023869
C	2.075679	-1.321430	-0.018944
O	2.007265	1.055478	0.063698
H	1.949591	-1.755090	-1.011673
O	0.173483	3.815463	3.485566
H	-0.380354	3.858899	2.679316
N	3.522731	-0.915545	0.094595
H	4.084244	-1.219708	-0.697379
H	3.462508	0.137402	0.112770
H	3.954520	-1.257055	0.950904
C	1.656352	-2.331162	1.055168
H	2.451964	-3.079320	1.147706
H	0.801287	-2.885503	0.662701
C	1.282686	-1.737175	2.396050
C	0.165460	-2.233447	3.068710
C	2.001386	-0.706270	3.000163
C	-0.239409	-1.705407	4.283711
H	-0.406760	-3.046452	2.632825
C	1.609007	-0.162791	4.212640
H	2.881716	-0.273241	2.537163
C	0.468093	-0.646778	4.856594
H	-1.115023	-2.086411	4.794586
H	2.169937	0.650183	4.655462
O	0.003061	-0.116217	6.000698
H	0.276841	0.817967	6.056030

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	1.457700
N1	C8	1.344696
N1	H2	1.006938
C3	C4	1.531249
C3	H5	1.092042
C3	H6	1.085483
C4	O19	1.323136
C4	O7	1.208769
C8	C9	1.526069
C8	O10	1.223007
C9	N11	1.457432
C9	H13	1.090299
C9	H12	1.088105
N11	C15	1.334617
N11	H14	1.005786
C15	C16	1.544471
C15	O17	1.224542
C16	C25	1.532681
C16	N21	1.507181
C16	H18	1.090628
O19	H20	0.979112
N21	H23	1.054824
N21	H24	1.018006
N21	H22	1.017367
C25	C28	1.513411
C25	H26	1.096039
C25	H27	1.091998
C28	C29	1.395332
C28	C30	1.394363
C29	C31	1.385270
C29	H32	1.085545
C30	C33	1.385435
C30	H34	1.084834
C31	C35	1.396227
C31	H36	1.082985
C33	C35	1.396641
C33	H37	1.082433
C35	O38	1.344144
O38	H39	0.975047

Total SCF energy

	Value	Units
Total Energy	-1047.12200677	Eh
Nuclear Repulsion	1850.98587527	Eh
Electronic Energy	-2898.10788205	Eh
One Electron Energy	-5084.79669439	Eh
Two Electron Energy	2186.68881235	Eh
Potential Energy	-2089.10110986	Eh
Kinetic Energy	1041.97910309	Eh
Virial Ratio	2.00493571
Dispersion correction	-0.090364812	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.54790	-1.34340	2.20449
y	-11.29861	7.27573	-4.02288
z	-8.87938	4.36193	-4.51745
μ [Debye]			16.36466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12200677	Eh
Final Single Point Energy	-1047.21875651
Nuclear Repulsion	1850.98587527	Eh
Zero point vibrational energy	0.3253469	Eh
Dispersion correction	-0.090364812	Eh


Total enthalpy	-1046.87101506	Eh
Final Gibbs free energy	-1046.93268413	Eh

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