/YGG YGG-H_cc_065_OptFreq

Title:	/YGG YGG-H_cc_065_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304094
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_065_OptFreq
N	-2.637414	-1.697706	-1.330040
H	-2.836566	-2.333262	-2.090058
C	-3.475793	-0.507837	-1.229610
C	-2.855577	0.582808	-2.095157
H	-4.472522	-0.765999	-1.580797
H	-3.543813	-0.161494	-0.202264
O	-2.079536	1.399100	-1.672295
C	-1.458726	-1.910470	-0.741418
C	-0.982893	-1.007663	0.397072
O	-0.752219	-2.869006	-1.087860
N	-0.010081	-0.012150	-0.003998
H	-0.589337	-1.664748	1.174110
H	-1.816733	-0.479579	0.852467
H	-0.381960	0.920046	-0.127940
C	1.354968	-0.015132	-0.004931
C	2.218871	-1.259972	-0.263683
O	1.978864	1.021352	0.036874
H	3.055106	-1.192979	0.431200
O	-3.213726	0.439170	-3.367522
H	-2.668545	0.999765	-3.946071
N	1.589673	-2.605831	-0.039089
H	2.216368	-3.324539	-0.398066
H	1.466293	-2.793598	0.953629
H	0.623258	-2.738403	-0.525133
C	2.760948	-1.160595	-1.710730
H	3.228158	-2.114972	-1.974417
H	3.557672	-0.418871	-1.679434
C	1.736071	-0.754946	-2.744722
C	1.525443	0.601137	-3.006024
C	0.971224	-1.688332	-3.433526
C	0.554750	1.016048	-3.897217
H	2.124954	1.344205	-2.494653
C	-0.009905	-1.287071	-4.334087
H	1.130774	-2.750231	-3.278888
C	-0.219535	0.067847	-4.555113
H	0.389916	2.067342	-4.096009
H	-0.598173	-2.027891	-4.865765
O	-1.198058	0.539703	-5.393160
H	-1.535600	-0.171783	-5.944122

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	1.459025
N1	C8	1.334560
N1	H2	1.010554
C3	C4	1.524253
C3	H5	1.087864
C3	H6	1.086287
C4	O19	1.329592
C4	O7	1.203073
C8	C9	1.528933
C8	O10	1.240147
C9	N11	1.448539
C9	H12	1.091071
C9	H13	1.086990
N11	C15	1.365053
N11	H14	1.011259
C15	C16	1.537175
C15	O17	1.210493
C16	C25	1.548441
C16	N21	1.502554
C16	H18	1.089330
O19	H20	0.972732
N21	H24	1.089850
N21	H22	1.018898
N21	H23	1.017825
C25	C28	1.511312
C25	H26	1.094829
C25	H27	1.088992
C28	C29	1.396998
C28	C30	1.389479
C29	C31	1.381529
C29	H32	1.083081
C30	C33	1.390911
C30	H34	1.084896
C31	C35	1.389759
C31	H36	1.082547
C33	C35	1.388740
C33	H37	1.085152
C35	O38	1.372034
O38	H39	0.961096

Total SCF energy

	Value	Units
Total Energy	-1047.11444493	Eh
Nuclear Repulsion	1883.64821815	Eh
Electronic Energy	-2930.76266307	Eh
One Electron Energy	-5150.89707653	Eh
Two Electron Energy	2220.13441346	Eh
Potential Energy	-2089.08532952	Eh
Kinetic Energy	1041.97088460	Eh
Virial Ratio	2.00493638
Dispersion correction	-0.089941730	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.55967	-3.79256	-0.23289
y	-7.49938	4.33682	-3.16256
z	4.23025	-2.49986	1.73039
μ [Debye]			9.18228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11444493	Eh
Final Single Point Energy	-1047.21009188
Nuclear Repulsion	1883.64821815	Eh
Zero point vibrational energy	0.32452285	Eh
Dispersion correction	-0.089941730	Eh


Total enthalpy	-1046.86370374	Eh
Final Gibbs free energy	-1046.92565605	Eh

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