/YGG YGG-H_cc_045_OptFreq

Title:	/YGG YGG-H_cc_045_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304112
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_045_OptFreq
N	-2.840027	-2.023827	0.961932
H	-3.126909	-2.580209	1.753061
C	-3.703845	-1.986708	-0.201240
C	-3.121798	-2.798432	-1.355943
H	-4.668012	-2.418487	0.068797
H	-3.902426	-0.967014	-0.533085
O	-2.258529	-3.627120	-1.212895
C	-1.541257	-1.695328	0.954615
C	-0.978673	-0.989054	-0.278281
O	-0.793338	-1.970000	1.896958
N	0.005796	0.020143	0.040148
H	-1.767699	-0.513524	-0.858695
H	-0.565373	-1.753542	-0.936157
H	-0.329750	0.970863	0.084044
C	1.367058	-0.012378	-0.050259
C	2.174528	-1.317889	0.013311
O	2.019204	1.002898	-0.137032
H	2.996404	-1.066874	0.682330
O	-3.653391	-2.444976	-2.519201
H	-3.188308	-2.914749	-3.238898
N	1.455323	-2.478822	0.639635
H	2.105362	-3.054258	1.170627
H	0.651461	-2.187150	1.285746
H	1.045298	-3.071190	-0.088538
C	2.740755	-1.705680	-1.365632
H	3.501225	-2.478470	-1.229393
H	3.244484	-0.819996	-1.753014
C	1.657201	-2.185152	-2.298270
C	1.351063	-3.542701	-2.390857
C	0.870801	-1.279723	-3.013212
C	0.253094	-3.987288	-3.114959
H	1.985356	-4.275707	-1.899713
C	-0.227613	-1.709308	-3.741276
H	1.114607	-0.222800	-2.991946
C	-0.551267	-3.062260	-3.763385
H	0.011539	-5.043503	-3.148461
H	-0.842356	-1.008634	-4.293102
O	-1.703310	-3.426475	-4.413273
H	-1.719425	-4.378889	-4.546768

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	1.449320
N1	C8	1.339690
N1	H2	1.008835
C3	C4	1.526766
C3	H6	1.090565
C3	H5	1.090400
C4	O19	1.326910
C4	O7	1.205164
C8	C9	1.528187
C8	O10	1.234033
C9	N11	1.445356
C9	H13	1.089981
C9	H12	1.088839
N11	C15	1.364648
N11	H14	1.009151
C15	C16	1.536362
C15	O17	1.209797
C16	C25	1.540285
C16	N21	1.502432
C16	H18	1.089071
O19	H20	0.977217
N21	H23	1.071786
N21	H24	1.024332
N21	H22	1.017659
C25	C28	1.507911
C25	H26	1.092740
C25	H27	1.090066
C28	C30	1.396198
C28	C29	1.394716
C29	C31	1.388351
C29	H32	1.086668
C30	C33	1.386050
C30	H34	1.084887
C31	C35	1.386770
C31	H36	1.084002
C33	C35	1.391301
C33	H37	1.083220
C35	O38	1.371937
O38	H39	0.961859

Total SCF energy

	Value	Units
Total Energy	-1047.12672593	Eh
Nuclear Repulsion	1865.63285723	Eh
Electronic Energy	-2912.75958316	Eh
One Electron Energy	-5113.91256847	Eh
Two Electron Energy	2201.15298531	Eh
Potential Energy	-2089.11179369	Eh
Kinetic Energy	1041.98506776	Eh
Virial Ratio	2.00493448
Dispersion correction	-0.091607731	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.62077	-3.71226	-0.09149
y	-2.17321	0.65018	-1.52302
z	0.60647	0.12874	0.73520
μ [Debye]			4.30495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12672593	Eh
Final Single Point Energy	-1047.22418483
Nuclear Repulsion	1865.63285723	Eh
Zero point vibrational energy	0.32517264	Eh
Dispersion correction	-0.091607731	Eh


Total enthalpy	-1046.87730042	Eh
Final Gibbs free energy	-1046.9389133	Eh

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