/YGG YGG-H_tt_088_OptFreq

Title:	/YGG YGG-H_tt_088_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303511
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_088_OptFreq
N	0.263519	2.606255	1.757305
H	1.109034	2.544815	1.212713
C	0.251515	3.428232	2.962789
C	0.182063	2.594959	4.244895
H	1.168572	4.009630	2.992227
H	-0.604257	4.106824	2.925894
O	1.104424	2.513180	5.015925
C	-0.834701	1.972133	1.312436
C	-0.716859	1.281914	-0.050443
O	-1.889669	1.937448	1.935212
N	0.029423	0.026656	0.009434
H	-0.228757	1.938546	-0.770817
H	-1.727318	1.063983	-0.386260
H	-0.483155	-0.833904	0.095165
C	1.360779	0.011391	-0.015955
C	2.074385	-1.355243	-0.057146
O	2.049787	1.028368	-0.060237
H	1.965888	-1.762237	-1.064665
O	-0.962757	1.952730	4.452914
H	-1.547745	2.038660	3.669185
N	3.516652	-0.992022	0.129256
H	4.153601	-1.569863	-0.412962
H	3.585839	0.009771	-0.130048
H	3.745250	-1.064776	1.132313
C	1.651137	-2.382147	1.009195
H	2.219017	-3.300741	0.839184
H	0.603658	-2.642001	0.845539
C	1.874608	-1.839052	2.395773
C	0.866766	-1.138424	3.056363
C	3.124285	-1.932008	3.017409
C	1.110954	-0.494070	4.253237
H	-0.136407	-1.106817	2.644737
C	3.395772	-1.255643	4.198767
H	3.897232	-2.571754	2.593945
C	2.398157	-0.484756	4.796585
H	0.308732	0.014462	4.768889
H	4.369749	-1.312999	4.668280
O	2.704578	0.222730	5.895592
H	2.050445	0.925771	6.020522

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	1.459103
N1	C8	1.343915
N1	H2	1.007597
C3	C4	1.530674
C3	H6	1.092792
C3	H5	1.086225
C4	O19	1.329038
C4	O7	1.204958
C8	C9	1.532230
C8	O10	1.225565
C9	N11	1.461573
C9	H12	1.090114
C9	H13	1.086874
N11	C15	1.331686
N11	H14	1.005311
C15	C16	1.542277
C15	O17	1.229201
C16	C25	1.539725
C16	N21	1.498936
C16	H18	1.092021
O19	H20	0.981746
N21	H23	1.037118
N21	H24	1.031345
N21	H22	1.016663
C25	C28	1.505819
C25	H26	1.093255
C25	H27	1.091568
C28	C30	1.398844
C28	C29	1.393917
C29	C31	1.381060
C29	H32	1.084800
C30	C33	1.388086
C30	H34	1.089056
C31	C35	1.397213
C31	H36	1.080769
C33	C35	1.395310
C33	H37	1.082757
C35	O38	1.342478
O38	H39	0.968382

Total SCF energy

	Value	Units
Total Energy	-1047.12920257	Eh
Nuclear Repulsion	1840.77247752	Eh
Electronic Energy	-2887.90168009	Eh
One Electron Energy	-5064.52932223	Eh
Two Electron Energy	2176.62764215	Eh
Potential Energy	-2089.11579873	Eh
Kinetic Energy	1041.98659616	Eh
Virial Ratio	2.00493539
Dispersion correction	-0.087921720	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.25785	-2.43446	1.82339
y	-6.68644	4.67773	-2.00871
z	-10.61979	5.70660	-4.91319
μ [Debye]			14.26561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12920257	Eh
Final Single Point Energy	-1047.22435042
Nuclear Repulsion	1840.77247752	Eh
Zero point vibrational energy	0.32590113	Eh
Dispersion correction	-0.087921720	Eh


Total enthalpy	-1046.87562524	Eh
Final Gibbs free energy	-1046.93704011	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License