/YGG YGG-H_tc_046_OptFreq

Title:	/YGG YGG-H_tc_046_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303860
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_tc_046_OptFreq
N	-0.966362	2.329386	2.742773
H	-0.786822	2.427025	3.734843
C	-1.782230	3.367123	2.162169
C	-2.159842	4.346017	3.272990
H	-1.249029	3.922745	1.382792
H	-2.706224	2.971027	1.726224
O	-1.801525	4.205131	4.404120
C	-0.400423	1.290571	2.103633
C	-0.689919	1.179824	0.595589
O	0.301567	0.464428	2.661307
N	-0.007765	0.020516	0.060743
H	-0.346154	2.077101	0.080940
H	-1.760234	1.073373	0.417880
H	-0.454799	-0.875157	0.198647
C	1.326570	0.025381	0.059282
C	2.052558	-1.334209	-0.021278
O	2.020046	1.038183	0.102989
H	1.875037	-1.792100	-0.994181
O	-2.923143	5.381353	2.899608
H	-3.129183	5.360728	1.959738
N	3.500703	-0.930197	0.046289
H	4.051595	-1.247942	-0.746377
H	3.424938	0.127369	0.058345
H	3.941934	-1.250655	0.906368
C	1.706708	-2.307789	1.113486
H	1.785340	-1.776984	2.065333
H	2.451270	-3.110831	1.104310
C	0.322295	-2.897374	0.970043
C	-0.670627	-2.619838	1.911352
C	0.007611	-3.727578	-0.103549
C	-1.945246	-3.144173	1.777481
H	-0.443484	-1.973244	2.750824
C	-1.264587	-4.258709	-0.250357
H	0.764853	-3.983255	-0.839087
C	-2.248493	-3.965896	0.693078
H	-2.715194	-2.937349	2.510137
H	-1.490290	-4.907652	-1.089781
O	-3.510465	-4.447303	0.612929
H	-3.603447	-5.030641	-0.144601

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	1.442096
N1	C8	1.344590
N1	H2	1.012902
C3	C4	1.527988
C3	H6	1.095767
C3	H5	1.095649
C4	O19	1.339389
C4	O7	1.194862
C8	C9	1.539568
C8	O10	1.219140
C9	N11	1.447546
C9	H13	1.090177
C9	H12	1.090020
N11	C15	1.334345
N11	H14	1.010489
C15	C16	1.543384
C15	O17	1.228246
C16	C25	1.534653
C16	N21	1.504963
C16	H18	1.089825
O19	H20	0.962410
N21	H23	1.060345
N21	H24	1.018388
N21	H22	1.016250
C25	C28	1.511551
C25	H27	1.095141
C25	H26	1.092680
C28	C29	1.396060
C28	C30	1.393149
C29	C31	1.384739
C29	H32	1.083693
C30	C33	1.386413
C30	H34	1.086187
C31	C35	1.393957
C31	H36	1.082765
C33	C35	1.394231
C33	H37	1.084759
C35	O38	1.353052
O38	H39	0.960615

Total SCF energy

	Value	Units
Total Energy	-1047.12347905	Eh
Nuclear Repulsion	1699.32220711	Eh
Electronic Energy	-2746.44568616	Eh
One Electron Energy	-4783.36408430	Eh
Two Electron Energy	2036.91839814	Eh
Potential Energy	-2089.08608806	Eh
Kinetic Energy	1041.96260901	Eh
Virial Ratio	2.00495303
Dispersion correction	-0.082765264	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.93062	-4.05385	2.87677
y	-7.07483	5.49364	-1.58119
z	-8.45644	4.69564	-3.76079
μ [Debye]			12.68851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12347905	Eh
Final Single Point Energy	-1047.21161906
Nuclear Repulsion	1699.32220711	Eh
Zero point vibrational energy	0.32319676	Eh
Dispersion correction	-0.082765264	Eh


Total enthalpy	-1046.86548	Eh
Final Gibbs free energy	-1046.92976672	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License