/YGG YGG-H_ct_075_OptFreq

Title:	/YGG YGG-H_ct_075_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303935
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_ct_075_OptFreq
N	-3.199556	-1.430122	0.749402
H	-2.968457	-2.402685	0.641573
C	-4.538636	-1.082754	1.216016
C	-4.610264	-0.828685	2.726540
H	-4.871241	-0.189764	0.682620
H	-5.211533	-1.903944	0.985484
O	-5.323425	-1.459879	3.447671
C	-2.248125	-0.507313	0.557867
C	-0.939332	-1.009378	-0.049231
O	-2.397740	0.681845	0.812435
N	0.019535	0.073862	0.034970
H	-1.130609	-1.285029	-1.091129
H	-0.602529	-1.887880	0.498277
H	-0.400560	0.991498	0.150446
C	1.345140	0.028184	0.050012
C	2.088882	-1.326562	0.045711
O	2.065533	1.025275	0.084961
H	1.603774	-2.090981	-0.558881
O	-3.821076	0.158763	3.177075
H	-3.376987	0.604732	2.436296
N	3.406890	-0.957009	-0.581652
H	3.420009	-1.078401	-1.592647
H	3.456989	0.072725	-0.364334
H	4.190357	-1.463542	-0.174424
C	2.367350	-1.823311	1.476451
H	2.910002	-1.035632	2.007567
H	3.021895	-2.697727	1.410154
C	1.105082	-2.179380	2.216383
C	0.414532	-1.211157	2.948126
C	0.565444	-3.457521	2.123549
C	-0.800097	-1.497135	3.541105
H	0.828958	-0.213528	3.050731
C	-0.653360	-3.763491	2.716794
H	1.097109	-4.234644	1.582882
C	-1.343160	-2.778442	3.421716
H	-1.347214	-0.751741	4.104271
H	-1.056293	-4.768530	2.647992
O	-2.542611	-2.986732	4.004611
H	-2.800973	-3.911167	3.962536

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	1.459975
N1	C8	1.339210
N1	H2	1.005442
C3	C4	1.533416
C3	H5	1.092048
C3	H6	1.086411
C4	O19	1.341959
C4	O7	1.194585
C8	C9	1.527605
C8	O10	1.225270
C9	N11	1.449112
C9	H12	1.094588
C9	H13	1.088562
N11	C15	1.326477
N11	H14	1.015810
C15	C16	1.545480
C15	O17	1.230601
C16	C25	1.539909
C16	N21	1.505755
C16	H18	1.088668
O19	H20	0.972038
N21	H23	1.053608
N21	H22	1.018341
N21	H24	1.017954
C25	C28	1.505857
C25	H27	1.094270
C25	H26	1.094072
C28	C29	1.396339
C28	C30	1.390493
C29	C31	1.381568
C29	H32	1.085145
C30	C33	1.389619
C30	H34	1.085776
C31	C35	1.396753
C31	H36	1.082638
C33	C35	1.393937
C33	H37	1.084985
C35	O38	1.349753
O38	H39	0.960782

Total SCF energy

	Value	Units
Total Energy	-1047.11670131	Eh
Nuclear Repulsion	1816.65095077	Eh
Electronic Energy	-2863.76765209	Eh
One Electron Energy	-5016.89479042	Eh
Two Electron Energy	2153.12713833	Eh
Potential Energy	-2089.08611172	Eh
Kinetic Energy	1041.96941041	Eh
Virial Ratio	2.00493996
Dispersion correction	-0.088139661	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.79665	-7.47121	5.32544
y	-5.94399	3.82303	-2.12096
z	-8.43806	4.12315	-4.31491
μ [Debye]			18.23680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11670131	Eh
Final Single Point Energy	-1047.21093074
Nuclear Repulsion	1816.65095077	Eh
Zero point vibrational energy	0.32430293	Eh
Dispersion correction	-0.088139661	Eh


Total enthalpy	-1046.86403754	Eh
Final Gibbs free energy	-1046.92701774	Eh

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