/YGG YGG-H_cc_047_OptFreq

Title:	/YGG YGG-H_cc_047_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304110
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_047_OptFreq
N	-1.842672	-1.074444	-2.335876
H	-2.584838	-0.748852	-2.935297
C	-0.623594	-1.536870	-2.942629
C	0.487702	-0.501799	-3.048254
H	-0.213949	-2.405330	-2.428017
H	-0.842700	-1.860907	-3.962833
O	1.662800	-0.773238	-2.902954
C	-2.053650	-0.834330	-1.005935
C	-0.918517	-1.164001	-0.032961
O	-3.078903	-0.341577	-0.596266
N	-0.000633	-0.030887	-0.019016
H	-0.389449	-2.073565	-0.301050
H	-1.364529	-1.309263	0.949690
H	-0.423201	0.883461	0.075290
C	1.336687	-0.012669	0.010011
C	2.131911	-1.327237	0.015973
O	1.990968	1.023192	0.032584
H	1.642897	-2.133855	-0.523044
O	0.047770	0.710490	-3.340265
H	0.799268	1.315543	-3.416520
N	3.373086	-0.968413	-0.745200
H	4.153525	-1.588322	-0.542537
H	3.153974	-0.964914	-1.749752
H	3.582935	0.005122	-0.469935
C	2.489426	-1.749935	1.446610
H	3.010752	-0.922928	1.935711
H	3.178002	-2.598988	1.396397
C	1.252729	-2.129033	2.222228
C	0.612653	-1.205785	3.041049
C	0.693453	-3.399535	2.084450
C	-0.566522	-1.530286	3.697690
H	1.035553	-0.215228	3.174232
C	-0.481007	-3.739177	2.730819
H	1.189102	-4.145087	1.469152
C	-1.119844	-2.799546	3.541070
H	-1.050388	-0.800772	4.338357
H	-0.912260	-4.727609	2.635297
O	-2.265310	-3.185147	4.147742
H	-2.612185	-2.479256	4.699481

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	1.438102
N1	C8	1.367812
N1	H2	1.008031
C3	C4	1.522336
C3	H6	1.092622
C3	H5	1.089430
C4	O19	1.322292
C4	O7	1.214762
C8	C9	1.530976
C8	O10	1.209040
C9	N11	1.458305
C9	H13	1.088867
C9	H12	1.085860
N11	C15	1.337759
N11	H14	1.011677
C15	C16	1.536394
C15	O17	1.225398
C16	C25	1.534019
C16	N21	1.499551
C16	H18	1.086419
O19	H20	0.967808
N21	H24	1.033237
N21	H23	1.028177
N21	H22	1.017076
C25	C28	1.508217
C25	H27	1.094326
C25	H26	1.093134
C28	C30	1.394972
C28	C29	1.390163
C29	C31	1.388140
C29	H32	1.085258
C30	C33	1.382934
C30	H34	1.086327
C31	C35	1.393455
C31	H36	1.084791
C33	C35	1.395538
C33	H37	1.082636
C35	O38	1.352343
O38	H39	0.960739

Total SCF energy

	Value	Units
Total Energy	-1047.12630987	Eh
Nuclear Repulsion	1808.30297550	Eh
Electronic Energy	-2855.42928538	Eh
One Electron Energy	-4999.67993393	Eh
Two Electron Energy	2144.25064856	Eh
Potential Energy	-2089.11898199	Eh
Kinetic Energy	1041.99267212	Eh
Virial Ratio	2.00492675
Dispersion correction	-0.088087429	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.02642	-4.93548	3.09094
y	-4.50942	4.15909	-0.35033
z	0.60102	-2.25271	-1.65169
μ [Debye]			8.95231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12630987	Eh
Final Single Point Energy	-1047.21955717
Nuclear Repulsion	1808.3029755	Eh
Zero point vibrational energy	0.32473758	Eh
Dispersion correction	-0.088087429	Eh


Total enthalpy	-1046.87189069	Eh
Final Gibbs free energy	-1046.93541233	Eh

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