/YGG YGG-H_cc_029_OptFreq

Title:	/YGG YGG-H_cc_029_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304127
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_029_OptFreq
N	-2.561208	-0.483439	1.465855
H	-3.524199	-0.306053	1.706616
C	-1.606034	-0.605535	2.548952
C	-1.290142	-2.059180	2.860578
H	-0.674075	-0.098047	2.314223
H	-2.040663	-0.146745	3.435767
O	-0.298286	-2.646802	2.461599
C	-2.365243	-0.706251	0.127833
C	-0.954669	-1.058854	-0.351804
O	-3.276654	-0.647224	-0.663398
N	0.004739	-0.023151	0.014342
H	-1.024735	-1.191101	-1.430602
H	-0.705330	-2.014845	0.099504
H	-0.343774	0.922035	-0.083762
C	1.369067	-0.010952	-0.038472
C	2.243064	-1.273794	-0.019879
O	1.986543	1.030195	-0.079695
H	3.042428	-1.039923	0.682176
O	-2.218678	-2.645415	3.591222
H	-1.988164	-3.575368	3.732228
N	1.594243	-2.534062	0.483063
H	2.316337	-3.193784	0.769843
H	0.947001	-2.402374	1.289943
H	1.072931	-2.970772	-0.284375
C	2.819449	-1.539194	-1.421473
H	3.537825	-2.361814	-1.359815
H	3.374434	-0.645844	-1.705398
C	1.723396	-1.843982	-2.411192
C	1.264466	-3.149028	-2.606143
C	1.087887	-0.813697	-3.102687
C	0.182155	-3.420707	-3.429145
H	1.789977	-3.984379	-2.147648
C	0.011645	-1.069794	-3.937477
H	1.440559	0.206111	-2.990052
C	-0.456167	-2.375537	-4.093935
H	-0.164430	-4.433804	-3.589197
H	-0.464333	-0.255659	-4.473746
O	-1.505771	-2.693462	-4.882017
H	-1.867823	-1.909188	-5.302953

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	1.449263
N1	C8	1.370529
N1	H2	1.008357
C3	C4	1.519863
C3	H6	1.088959
C3	H5	1.086825
C4	O19	1.318974
C4	O7	1.219944
C8	C9	1.531045
C8	O10	1.208388
C9	N11	1.458495
C9	H12	1.089130
C9	H13	1.086171
N11	C15	1.365404
N11	H14	1.012157
C15	C16	1.535899
C15	O17	1.211182
C16	C25	1.538546
C16	N21	1.504059
C16	H18	1.089293
O19	H20	0.968417
N21	H23	1.042746
N21	H24	1.025399
N21	H22	1.019262
C25	C28	1.507903
C25	H26	1.093878
C25	H27	1.089356
C28	C29	1.397057
C28	C30	1.394103
C29	C31	1.386556
C29	H32	1.088205
C30	C33	1.385914
C30	H34	1.084930
C31	C35	1.393478
C31	H36	1.082637
C33	C35	1.395812
C33	H37	1.084876
C35	O38	1.350488
O38	H39	0.960913

Total SCF energy

	Value	Units
Total Energy	-1047.10863679	Eh
Nuclear Repulsion	1790.29583761	Eh
Electronic Energy	-2837.40447440	Eh
One Electron Energy	-4963.34858738	Eh
Two Electron Energy	2125.94411298	Eh
Potential Energy	-2089.07541917	Eh
Kinetic Energy	1041.96678238	Eh
Virial Ratio	2.00493476
Dispersion correction	-0.087564341	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.94511	-5.73855	1.20656
y	-2.89142	1.34808	-1.54334
z	0.75390	1.44853	2.20242
μ [Debye]			7.49221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10863679	Eh
Final Single Point Energy	-1047.20108957
Nuclear Repulsion	1790.29583761	Eh
Zero point vibrational energy	0.3250865	Eh
Dispersion correction	-0.087564341	Eh


Total enthalpy	-1046.85337597	Eh
Final Gibbs free energy	-1046.9169886	Eh

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