/YGG YGG-H_tt_030_OptFreq

Title:	/YGG YGG-H_tt_030_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303568
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_030_OptFreq
N	0.438636	1.886656	-2.391281
H	1.139026	2.249877	-1.768075
C	0.706158	1.794924	-3.803020
C	0.982812	0.393918	-4.322924
H	-0.138299	2.158803	-4.387558
H	1.571237	2.413827	-4.046921
O	0.817428	0.052926	-5.451314
C	-0.640514	1.245033	-1.872735
C	-0.668612	1.153962	-0.345989
O	-1.455885	0.666988	-2.560627
N	0.115387	-0.038499	-0.011424
H	-1.693024	1.014247	-0.012409
H	-0.228270	2.017365	0.148447
H	-0.340390	-0.925970	-0.152487
C	1.450834	0.005917	-0.069884
C	2.197624	-1.326681	-0.150575
O	2.119196	1.032546	-0.090413
H	1.611707	-2.101093	-0.645264
O	1.498444	-0.493294	-3.391778
H	1.528096	-1.325335	-3.886696
N	3.359651	-1.011153	-1.043227
H	4.075707	-1.739804	-0.967018
H	3.042450	-0.880945	-2.009751
H	3.724134	-0.103840	-0.724567
C	2.720004	-1.813221	1.207470
H	1.856606	-2.113768	1.803864
H	3.191902	-0.973404	1.723566
C	3.696506	-2.950851	1.032532
C	5.073097	-2.723328	1.095687
C	3.252520	-4.239856	0.741781
C	5.982647	-3.744208	0.869465
H	5.445453	-1.736776	1.357466
C	4.149483	-5.272020	0.517723
H	2.188385	-4.452603	0.706830
C	5.521870	-5.026695	0.578427
H	7.049443	-3.571382	0.933810
H	3.785394	-6.271941	0.307030
O	6.450800	-5.985393	0.371035
H	6.035117	-6.838372	0.220052

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	1.439788
N1	C8	1.358357
N1	H2	1.005416
C3	C4	1.519755
C3	H6	1.091279
C3	H5	1.089587
C4	O19	1.385660
C4	O7	1.190332
C8	C9	1.529718
C8	O10	1.213327
C9	N11	1.465794
C9	H13	1.088041
C9	H12	1.086377
N11	C15	1.337464
N11	H14	1.007589
C15	C16	1.529714
C15	O17	1.225192
C16	C25	1.534239
C16	N21	1.498897
C16	H18	1.089830
O19	H20	0.968564
N21	H24	1.028401
N21	H23	1.025543
N21	H22	1.024439
C25	C28	1.509424
C25	H27	1.092857
C25	H26	1.091545
C28	C29	1.396695
C28	C30	1.393985
C29	C31	1.385876
C29	H32	1.086491
C30	C33	1.385679
C30	H34	1.085756
C31	C35	1.393482
C31	H36	1.082618
C33	C35	1.395462
C33	H37	1.084802
C35	O38	1.350935
O38	H39	0.960813

Total SCF energy

	Value	Units
Total Energy	-1047.12827816	Eh
Nuclear Repulsion	1713.18242176	Eh
Electronic Energy	-2760.31069992	Eh
One Electron Energy	-4809.42906060	Eh
Two Electron Energy	2049.11836068	Eh
Potential Energy	-2089.10357780	Eh
Kinetic Energy	1041.97529964	Eh
Virial Ratio	2.00494539
Dispersion correction	-0.082952731	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.28590	-2.08764	1.19826
y	-1.32671	0.65092	-0.67579
z	5.85446	-4.68356	1.17089
μ [Debye]			4.59180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12827816	Eh
Final Single Point Energy	-1047.21728438
Nuclear Repulsion	1713.18242176	Eh
Zero point vibrational energy	0.32438904	Eh
Dispersion correction	-0.082952731	Eh


Total enthalpy	-1046.86914878	Eh
Final Gibbs free energy	-1046.93309848	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License