/YGG YGG-H_ct_038_OptFreq

Title:	/YGG YGG-H_ct_038_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303971
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_038_OptFreq
N	-2.191585	-1.536864	-2.009765
H	-2.894717	-0.867518	-1.724369
C	-2.426272	-2.166599	-3.293843
C	-3.723325	-1.607724	-3.843068
H	-1.612701	-1.958728	-3.991524
H	-2.505083	-3.250842	-3.194200
O	-4.385525	-0.787677	-3.262918
C	-1.134143	-1.804013	-1.260983
C	-0.994564	-1.051528	0.060355
O	-0.266638	-2.623497	-1.604281
N	0.016719	-0.011631	0.006905
H	-0.798003	-1.780666	0.849102
H	-1.934316	-0.569127	0.325387
H	-0.326658	0.937241	0.017509
C	1.386361	-0.016762	0.037318
C	2.269709	-1.266039	-0.057964
O	1.992215	1.030033	0.081242
H	3.031090	-1.135793	0.710421
O	-4.019149	-2.136657	-5.026548
H	-4.850856	-1.752694	-5.338134
N	1.636521	-2.601818	0.175884
H	2.348968	-3.308310	-0.037280
H	1.325711	-2.732011	1.134308
H	0.831392	-2.739895	-0.521766
C	2.946920	-1.305856	-1.442120
H	3.486822	-0.366429	-1.552898
H	2.176158	-1.341289	-2.215393
C	3.864546	-2.497713	-1.558974
C	3.481396	-3.630566	-2.272038
C	5.100823	-2.512138	-0.905217
C	4.302179	-4.750981	-2.338049
H	2.533096	-3.638217	-2.801311
C	5.927020	-3.618063	-0.961442
H	5.430586	-1.634357	-0.357981
C	5.528901	-4.746570	-1.681615
H	3.992248	-5.619761	-2.909093
H	6.890603	-3.625948	-0.467785
O	6.380893	-5.797840	-1.701534
H	6.036066	-6.502659	-2.255572

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	1.449310
N1	C8	1.322961
N1	H2	1.011864
C3	C4	1.515367
C3	H5	1.091727
C3	H6	1.091661
C4	O19	1.329627
C4	O7	1.203146
C8	C9	1.526974
C8	O10	1.241762
C9	N11	1.451529
C9	H12	1.091971
C9	H13	1.089076
N11	C15	1.369989
N11	H14	1.009147
C15	C16	1.532996
C15	O17	1.210276
C16	C25	1.541456
C16	N21	1.496635
C16	H18	1.089532
O19	H20	0.967600
N21	H24	1.074250
N21	H22	1.025744
N21	H23	1.015938
C25	C28	1.508713
C25	H27	1.092374
C25	H26	1.089169
C28	C30	1.398566
C28	C29	1.392343
C29	C31	1.390457
C29	H32	1.086030
C30	C33	1.381605
C30	H34	1.085684
C31	C35	1.391320
C31	H36	1.084863
C33	C35	1.396666
C33	H37	1.082706
C35	O38	1.353313
O38	H39	0.960538

Total SCF energy

	Value	Units
Total Energy	-1047.13398649	Eh
Nuclear Repulsion	1655.99811167	Eh
Electronic Energy	-2703.13209816	Eh
One Electron Energy	-4695.94459598	Eh
Two Electron Energy	1992.81249782	Eh
Potential Energy	-2089.09391149	Eh
Kinetic Energy	1041.95992500	Eh
Virial Ratio	2.00496570
Dispersion correction	-0.081414746	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.83105	-4.64407	-1.81302
y	-2.94915	1.77983	-1.16932
z	3.85213	-2.86473	0.98739
μ [Debye]			6.03070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13398649	Eh
Final Single Point Energy	-1047.21980467
Nuclear Repulsion	1655.99811167	Eh
Zero point vibrational energy	0.32383244	Eh
Dispersion correction	-0.081414746	Eh


Total enthalpy	-1046.87371638	Eh
Final Gibbs free energy	-1046.93792019	Eh

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