/YGG YGG-H_ct_008_OptFreq

Title:	/YGG YGG-H_ct_008_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304001
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_008_OptFreq
N	-1.486981	-1.259115	-2.799498
H	-2.421430	-1.229439	-2.425378
C	-1.335391	-1.549702	-4.215881
C	-2.654589	-1.820613	-4.910594
H	-0.856649	-0.714092	-4.730276
H	-0.698270	-2.423034	-4.363791
O	-2.731166	-2.121391	-6.063597
C	-0.431951	-1.010594	-2.023389
C	-0.721171	-0.791705	-0.532194
O	0.721228	-0.992716	-2.453279
N	0.160955	0.193374	0.057439
H	-0.625434	-1.756343	-0.028141
H	-1.747393	-0.462619	-0.373701
H	-0.174128	1.146051	0.076842
C	1.513853	0.120096	0.065950
C	2.192365	-1.251966	0.005890
O	2.236832	1.094051	0.146162
H	1.523185	-2.068941	-0.246736
O	-3.718159	-1.680486	-4.091042
H	-4.515229	-1.861210	-4.607977
N	3.141681	-1.121170	-1.143890
H	2.572873	-1.106254	-2.001849
H	3.630445	-0.225978	-1.046390
H	3.818388	-1.888292	-1.138650
C	2.969212	-1.560689	1.289947
H	2.238927	-1.729761	2.083999
H	3.551483	-0.680361	1.567948
C	3.863572	-2.761882	1.100120
C	3.342363	-4.054302	1.096714
C	5.230062	-2.600957	0.861893
C	4.152740	-5.154059	0.861647
H	2.287591	-4.213196	1.299491
C	6.053118	-3.689700	0.621180
H	5.668059	-1.607358	0.892564
C	5.514570	-4.974437	0.619910
H	3.731217	-6.153617	0.876785
H	7.115000	-3.565075	0.450872
O	6.362011	-6.002081	0.383570
H	5.901737	-6.843031	0.444088

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	1.453809
N1	C8	1.333115
N1	H2	1.006996
C3	C4	1.515355
C3	H5	1.091806
C3	H6	1.091105
C4	O19	1.349993
C4	O7	1.194047
C8	C9	1.534674
C8	O10	1.230832
C9	N11	1.447824
C9	H12	1.092594
C9	H13	1.089288
N11	C15	1.354908
N11	H14	1.010075
C15	C16	1.531842
C15	O17	1.215615
C16	C25	1.532189
C16	N21	1.496764
C16	H18	1.085850
O19	H20	0.967059
N21	H22	1.029494
N21	H23	1.024581
N21	H24	1.022955
C25	C28	1.509562
C25	H26	1.091980
C25	H27	1.091468
C28	C30	1.396404
C28	C29	1.393564
C29	C31	1.386158
C29	H32	1.085776
C30	C33	1.385902
C30	H34	1.086288
C31	C35	1.394734
C31	H36	1.084909
C33	C35	1.393049
C33	H37	1.082649
C35	O38	1.352799
O38	H39	0.960579

Total SCF energy

	Value	Units
Total Energy	-1047.14157164	Eh
Nuclear Repulsion	1646.24526359	Eh
Electronic Energy	-2693.38683522	Eh
One Electron Energy	-4676.51874319	Eh
Two Electron Energy	1983.13190796	Eh
Potential Energy	-2089.13354955	Eh
Kinetic Energy	1041.99197791	Eh
Virial Ratio	2.00494207
Dispersion correction	-0.081019676	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.82487	-3.95157	-1.12670
y	-1.01452	0.83400	-0.18052
z	5.85790	-5.18698	0.67092
μ [Debye]			3.36458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14157164	Eh
Final Single Point Energy	-1047.227741
Nuclear Repulsion	1646.24526359	Eh
Zero point vibrational energy	0.32435362	Eh
Dispersion correction	-0.081019676	Eh


Total enthalpy	-1046.87961991	Eh
Final Gibbs free energy	-1046.94419443	Eh

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