/YGG YGG-H_cc_128_OptFreq

Title:	/YGG YGG-H_cc_128_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304032
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_cc_128_OptFreq
N	-3.460123	-1.027097	-0.133737
H	-4.286800	-0.472624	-0.307872
C	-3.654111	-2.270173	0.592617
C	-3.750955	-3.527123	-0.268972
H	-2.844546	-2.451418	1.298541
H	-4.570235	-2.215159	1.181112
O	-3.965922	-4.596805	0.233457
C	-2.326196	-0.258733	-0.161071
C	-0.996482	-0.933916	0.191455
O	-2.355237	0.908029	-0.482491
N	0.004896	0.112814	0.208711
H	-0.774228	-1.712858	-0.541670
H	-1.066012	-1.418903	1.164394
H	-0.386110	1.050486	0.219532
C	1.328182	0.061693	0.124265
C	2.082900	-1.271723	-0.127850
O	2.027597	1.075726	0.190306
H	1.782403	-1.655346	-1.101867
O	-3.557220	-3.379736	-1.578187
H	-3.452065	-2.440431	-1.782251
N	3.505547	-0.796088	-0.250742
H	3.913738	-0.976991	-1.163900
H	3.377362	0.254740	-0.093235
H	4.109959	-1.192852	0.464635
C	1.950854	-2.382166	0.935704
H	1.687679	-1.946929	1.902086
H	2.936901	-2.842555	1.061942
C	0.960046	-3.456096	0.546857
C	1.047707	-4.086073	-0.695137
C	-0.055512	-3.846897	1.411069
C	0.116623	-5.027511	-1.092229
H	1.856676	-3.844727	-1.379474
C	-0.998072	-4.792074	1.031124
H	-0.119220	-3.407273	2.402324
C	-0.935358	-5.368032	-0.239624
H	0.176726	-5.505593	-2.061702
H	-1.785981	-5.087142	1.713270
O	-1.836413	-6.261128	-0.688003
H	-2.683533	-6.133512	-0.240078

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	1.452742
N1	C8	1.370008
N1	H2	1.010524
C3	C4	1.526970
C3	H6	1.090246
C3	H5	1.089300
C4	O19	1.331653
C4	O7	1.201193
C8	C9	1.532412
C8	O10	1.210573
C9	N11	1.448689
C9	H12	1.092529
C9	H13	1.089338
N11	C15	1.326963
N11	H14	1.015988
C15	C16	1.552791
C15	O17	1.233615
C16	C25	1.543265
C16	N21	1.505077
C16	H18	1.089116
O19	H20	0.966951
N21	H23	1.070271
N21	H24	1.017104
N21	H22	1.016466
C25	C28	1.512028
C25	H27	1.095529
C25	H26	1.092056
C28	C29	1.395387
C28	C30	1.389585
C29	C31	1.382355
C29	H32	1.086736
C30	C33	1.387853
C30	H34	1.086239
C31	C35	1.396264
C31	H36	1.082614
C33	C35	1.396589
C33	H37	1.083138
C35	O38	1.345572
O38	H39	0.966713

Total SCF energy

	Value	Units
Total Energy	-1047.10747338	Eh
Nuclear Repulsion	1788.57923929	Eh
Electronic Energy	-2835.68671267	Eh
One Electron Energy	-4960.04136514	Eh
Two Electron Energy	2124.35465247	Eh
Potential Energy	-2089.06377615	Eh
Kinetic Energy	1041.95630277	Eh
Virial Ratio	2.00494375
Dispersion correction	-0.086682103	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.42370	-6.71149	3.71221
y	1.01162	0.77658	1.78820
z	3.09841	-2.75341	0.34500
μ [Debye]			10.51003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10747338	Eh
Final Single Point Energy	-1047.20049343
Nuclear Repulsion	1788.57923929	Eh
Zero point vibrational energy	0.32354314	Eh
Dispersion correction	-0.086682103	Eh


Total enthalpy	-1046.85399143	Eh
Final Gibbs free energy	-1046.91696723	Eh

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