/YGG YGG-H_tt_011_OptFreq

Title:	/YGG YGG-H_tt_011_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303587
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_tt_011_OptFreq
N	-1.807740	0.408705	-2.197517
H	-0.946048	-0.079516	-2.361949
C	-2.913709	0.203700	-3.124539
C	-3.877703	-0.836432	-2.553622
H	-3.423705	1.153765	-3.290468
H	-2.522501	-0.169434	-4.066836
O	-3.927183	-1.968765	-2.971465
C	-1.964780	1.128957	-1.065838
C	-0.754099	1.234230	-0.144782
O	-3.016338	1.674544	-0.772551
N	0.038464	0.012041	-0.171352
H	-1.130182	1.442856	0.856663
H	-0.125951	2.069571	-0.456260
H	-0.447186	-0.875303	-0.131988
C	1.357476	-0.007231	0.003138
C	2.067955	-1.383556	-0.092240
O	2.067767	0.981760	0.163118
H	2.083305	-1.661219	-1.146760
O	-4.615768	-0.439730	-1.526491
H	-4.368429	0.464673	-1.253728
N	3.484647	-1.049572	0.291450
H	4.177225	-1.393403	-0.368948
H	3.466127	0.005954	0.308075
H	3.717934	-1.397860	1.220307
C	1.523297	-2.545592	0.746306
H	1.583548	-2.281137	1.806375
H	2.177656	-3.408922	0.586228
C	0.091133	-2.879914	0.395397
C	-0.281820	-3.190917	-0.913681
C	-0.908731	-2.797640	1.364939
C	-1.613081	-3.364821	-1.259476
H	0.472558	-3.301101	-1.687928
C	-2.240901	-2.985621	1.039070
H	-0.645083	-2.564674	2.391473
C	-2.609888	-3.250509	-0.282389
H	-1.890997	-3.598292	-2.279904
H	-3.016955	-2.915379	1.790648
O	-3.914493	-3.402969	-0.546780
H	-4.102200	-3.213658	-1.480771

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	1.457589
N1	C8	1.350601
N1	H2	1.003948
C3	C4	1.528759
C3	H5	1.090987
C3	H6	1.086368
C4	O19	1.325560
C4	O7	1.207981
C8	C9	1.524852
C8	O10	1.220433
C9	N11	1.456917
C9	H13	1.090588
C9	H12	1.089888
N11	C15	1.330643
N11	H14	1.012317
C15	C16	1.551821
C15	O17	1.228092
C16	C25	1.533016
C16	N21	1.505251
C16	H18	1.090571
O19	H20	0.976484
N21	H23	1.055819
N21	H24	1.019070
N21	H22	1.016863
C25	C28	1.511953
C25	H27	1.095057
C25	H26	1.094218
C28	C29	1.396246
C28	C30	1.395173
C29	C31	1.386388
C29	H32	1.086593
C30	C33	1.384270
C30	H34	1.085152
C31	C35	1.400496
C31	H36	1.083060
C33	C35	1.397344
C33	H37	1.082619
C35	O38	1.339829
O38	H39	0.971294

Total SCF energy

	Value	Units
Total Energy	-1047.12268206	Eh
Nuclear Repulsion	1818.86699278	Eh
Electronic Energy	-2865.98967484	Eh
One Electron Energy	-5020.75673031	Eh
Two Electron Energy	2154.76705546	Eh
Potential Energy	-2089.09845855	Eh
Kinetic Energy	1041.97577649	Eh
Virial Ratio	2.00493956
Dispersion correction	-0.086845293	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	14.71834	-8.22164	6.49670
y	-1.54953	1.60229	0.05276
z	2.38557	-1.89182	0.49375
μ [Debye]			16.56146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12268206	Eh
Final Single Point Energy	-1047.21696307
Nuclear Repulsion	1818.86699278	Eh
Zero point vibrational energy	0.32474518	Eh
Dispersion correction	-0.086845293	Eh


Total enthalpy	-1046.86900604	Eh
Final Gibbs free energy	-1046.93113432	Eh

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