/YGG YGG-H_tc_052_OptFreq

Title:	/YGG YGG-H_tc_052_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303628
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_tc_052_OptFreq
N	-3.071888	1.629984	1.244823
H	-3.934753	1.262774	1.614843
C	-3.023752	3.022786	0.866481
C	-3.418864	3.355723	-0.568391
H	-3.693206	3.589057	1.513872
H	-2.029814	3.442622	1.027828
O	-3.430598	4.477194	-0.986883
C	-2.154681	0.692494	0.937358
C	-0.870580	1.168789	0.257185
O	-2.302806	-0.492968	1.189740
N	-0.057034	-0.011271	0.053454
H	-0.333791	1.883551	0.883735
H	-1.101848	1.657305	-0.691761
H	-0.568345	-0.874189	0.195473
C	1.267923	0.020279	0.062448
C	1.999161	-1.338457	-0.014708
O	1.951133	1.040784	0.090888
H	1.909784	-1.711824	-1.036041
O	-3.735560	2.271709	-1.299143
H	-3.993770	2.584663	-2.177152
N	3.429974	-0.955081	0.210136
H	4.081536	-1.390851	-0.435747
H	3.411754	0.089558	0.105371
H	3.692711	-1.175283	1.178586
C	1.555828	-2.404586	0.999973
H	2.044492	-3.347174	0.742853
H	0.485004	-2.575706	0.879393
C	1.890121	-2.009476	2.417089
C	3.070163	-2.450434	3.013015
C	1.054725	-1.160493	3.150198
C	3.429307	-2.044294	4.293578
H	3.708817	-3.159783	2.492142
C	1.396647	-0.753605	4.424707
H	0.107907	-0.838778	2.729958
C	2.592643	-1.187541	5.001566
H	4.345279	-2.410878	4.744218
H	0.744761	-0.109590	5.001323
O	2.867374	-0.749868	6.250401
H	3.687625	-1.131615	6.573615

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	1.444077
N1	C8	1.347105
N1	H2	1.008114
C3	C4	1.525063
C3	H6	1.090966
C3	H5	1.089930
C4	O19	1.345132
C4	O7	1.197067
C8	C9	1.529185
C8	O10	1.221048
C9	N11	1.447724
C9	H13	1.092077
C9	H12	1.091601
N11	C15	1.325363
N11	H14	1.013033
C15	C16	1.544935
C15	O17	1.228420
C16	C25	1.537125
C16	N21	1.498252
C16	H18	1.091106
O19	H20	0.967219
N21	H23	1.050037
N21	H24	1.027334
N21	H22	1.015674
C25	C28	1.508669
C25	H26	1.092417
C25	H27	1.091094
C28	C30	1.398609
C28	C29	1.393582
C29	C31	1.390603
C29	H32	1.087365
C30	C33	1.380884
C30	H34	1.084697
C31	C35	1.391143
C31	H36	1.084650
C33	C35	1.396951
C33	H37	1.082680
C35	O38	1.351526
O38	H39	0.960734

Total SCF energy

	Value	Units
Total Energy	-1047.13451834	Eh
Nuclear Repulsion	1690.03545723	Eh
Electronic Energy	-2737.16997556	Eh
One Electron Energy	-4764.42901587	Eh
Two Electron Energy	2027.25904031	Eh
Potential Energy	-2089.10926004	Eh
Kinetic Energy	1041.97474170	Eh
Virial Ratio	2.00495192
Dispersion correction	-0.082129496	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.96770	-5.84379	3.12391
y	-6.64354	4.63401	-2.00952
z	-0.71632	-0.40971	-1.12603
μ [Debye]			9.86562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13451834	Eh
Final Single Point Energy	-1047.22203586
Nuclear Repulsion	1690.03545723	Eh
Zero point vibrational energy	0.32354656	Eh
Dispersion correction	-0.082129496	Eh


Total enthalpy	-1046.87526951	Eh
Final Gibbs free energy	-1046.93938997	Eh

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