/YGG YGG-H_ct_003_OptFreq

Title:	/YGG YGG-H_ct_003_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304006
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_ct_003_OptFreq
N	-0.367383	-1.153255	-2.546233
H	-0.269327	-0.156258	-2.453745
C	0.235995	-1.792365	-3.707322
C	1.640723	-2.195768	-3.269695
H	-0.364952	-2.644175	-4.022307
H	0.309848	-1.072651	-4.518249
O	2.555766	-1.398872	-3.250730
C	-0.632309	-1.892153	-1.439820
C	-0.884089	-1.114936	-0.150233
O	-0.611460	-3.112780	-1.452679
N	0.008213	0.027663	-0.009854
H	-0.789816	-1.814949	0.677584
H	-1.907173	-0.737924	-0.152528
H	-0.393985	0.946293	0.099167
C	1.356359	0.017081	0.041109
C	2.122890	-1.318509	0.070041
O	2.023717	1.037905	0.085801
H	1.619502	-2.136271	-0.440163
O	1.800432	-3.411879	-2.763902
H	0.933802	-3.827679	-2.616857
N	3.398626	-1.024772	-0.663768
H	3.598265	-0.028687	-0.486608
H	4.166515	-1.599946	-0.324500
H	3.286247	-1.175499	-1.689482
C	2.447732	-1.720368	1.518167
H	3.120961	-2.582315	1.485723
H	2.980140	-0.894365	1.997078
C	1.201475	-2.069310	2.289996
C	0.653334	-3.345473	2.206737
C	0.538347	-1.104992	3.047899
C	-0.537194	-3.655308	2.847754
H	1.154961	-4.115889	1.629840
C	-0.651901	-1.396861	3.690250
H	0.958974	-0.108681	3.140305
C	-1.196515	-2.677251	3.589778
H	-0.950124	-4.655637	2.774675
H	-1.165814	-0.654356	4.287642
O	-2.362697	-2.906177	4.237981
H	-2.624048	-3.826268	4.148719

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	1.456247
N1	C8	1.356579
N1	H2	1.006068
C3	C4	1.525619
C3	H5	1.089006
C3	H6	1.086759
C4	O19	1.326748
C4	O7	1.213551
C8	C9	1.526596
C8	O10	1.220873
C9	N11	1.456517
C9	H13	1.090341
C9	H12	1.088203
N11	C15	1.349150
N11	H14	1.008727
C15	C16	1.540197
C15	O17	1.220428
C16	C25	1.537557
C16	N21	1.500753
C16	H18	1.087402
O19	H20	0.972399
N21	H24	1.042802
N21	H22	1.031226
N21	H23	1.017635
C25	C28	1.506863
C25	H26	1.094186
C25	H27	1.093204
C28	C30	1.394297
C28	C29	1.391396
C29	C31	1.387176
C29	H32	1.085348
C30	C33	1.383652
C30	H34	1.085404
C31	C35	1.393520
C31	H36	1.084670
C33	C35	1.395026
C33	H37	1.082727
C35	O38	1.353719
O38	H39	0.960645

Total SCF energy

	Value	Units
Total Energy	-1047.13096101	Eh
Nuclear Repulsion	1836.08966728	Eh
Electronic Energy	-2883.22062829	Eh
One Electron Energy	-5054.71996753	Eh
Two Electron Energy	2171.49933924	Eh
Potential Energy	-2089.12445808	Eh
Kinetic Energy	1041.99349707	Eh
Virial Ratio	2.00493042
Dispersion correction	-0.089662602	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.20346	-1.48439	0.71907
y	-0.12238	0.20433	0.08195
z	1.12741	-2.38821	-1.26080
μ [Debye]			3.69515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13096101	Eh
Final Single Point Energy	-1047.22706744
Nuclear Repulsion	1836.08966728	Eh
Zero point vibrational energy	0.32521102	Eh
Dispersion correction	-0.089662602	Eh


Total enthalpy	-1046.8789873	Eh
Final Gibbs free energy	-1046.94114424	Eh

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