/YGG YGG-H_cc_058_OptFreq

Title:	/YGG YGG-H_cc_058_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304100
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_058_OptFreq
N	-1.139835	-2.678373	-2.336259
H	-0.795524	-3.032184	-3.216282
C	-2.006825	-3.543241	-1.573021
C	-1.221936	-4.453120	-0.633771
H	-2.723800	-2.975207	-0.976525
H	-2.597305	-4.155746	-2.253214
O	-0.052956	-4.314011	-0.375567
C	-0.382456	-1.691588	-1.814412
C	-0.788040	-1.162555	-0.430356
O	0.578197	-1.230104	-2.419289
N	-0.005057	-0.017104	-0.037500
H	-0.695009	-1.962908	0.306032
H	-1.836987	-0.866426	-0.449863
H	-0.424593	0.897009	-0.110858
C	1.340251	-0.000048	0.000785
C	2.101554	-1.334761	0.004475
O	2.011342	1.015745	0.030121
H	1.491689	-2.206593	-0.214463
O	-2.004370	-5.398942	-0.120260
H	-1.483100	-5.948293	0.481363
N	3.049071	-1.162778	-1.150137
H	3.767920	-1.882551	-1.180416
H	2.478481	-1.178512	-2.008531
H	3.476974	-0.234964	-1.055001
C	2.838893	-1.527215	1.326192
H	3.489509	-0.669580	1.507645
H	3.459566	-2.426244	1.264989
C	1.815210	-1.660117	2.429413
C	1.092107	-2.843872	2.580716
C	1.520842	-0.587498	3.262908
C	0.099984	-2.956127	3.538625
H	1.308606	-3.695782	1.943742
C	0.531033	-0.687208	4.231085
H	2.067709	0.343346	3.157750
C	-0.183477	-1.873344	4.370512
H	-0.452388	-3.877740	3.674067
H	0.318747	0.156056	4.879901
O	-1.163200	-2.040613	5.293589
H	-1.242032	-1.256588	5.842770

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	1.442983
N1	C8	1.348960
N1	H2	1.009045
C3	C4	1.525163
C3	H5	1.092027
C3	H6	1.089262
C4	O19	1.330592
C4	O7	1.205212
C8	C9	1.536224
C8	O10	1.225438
C9	N11	1.442032
C9	H12	1.091553
C9	H13	1.090121
N11	C15	1.345961
N11	H14	1.008461
C15	C16	1.536572
C15	O17	1.217809
C16	C25	1.525662
C16	N21	1.503494
C16	H18	1.086260
O19	H20	0.967191
N21	H23	1.030854
N21	H24	1.026153
N21	H22	1.017710
C25	C28	1.510856
C25	H27	1.094182
C25	H26	1.091680
C28	C29	1.395366
C28	C30	1.389920
C29	C31	1.383654
C29	H32	1.085522
C30	C33	1.388175
C30	H34	1.084708
C31	C35	1.394563
C31	H36	1.082973
C33	C35	1.391719
C33	H37	1.084952
C35	O38	1.356432
O38	H39	0.960474

Total SCF energy

	Value	Units
Total Energy	-1047.13968354	Eh
Nuclear Repulsion	1799.59894251	Eh
Electronic Energy	-2846.73862605	Eh
One Electron Energy	-4983.43741126	Eh
Two Electron Energy	2136.69878521	Eh
Potential Energy	-2089.14646469	Eh
Kinetic Energy	1042.00678115	Eh
Virial Ratio	2.00492598
Dispersion correction	-0.086459983	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.86049	-2.38267	0.47783
y	-0.18364	-0.44309	-0.62673
z	-1.05809	-0.83979	-1.89787
μ [Debye]			5.22340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13968354	Eh
Final Single Point Energy	-1047.23122517
Nuclear Repulsion	1799.59894251	Eh
Zero point vibrational energy	0.3250684	Eh
Dispersion correction	-0.086459983	Eh


Total enthalpy	-1046.88335793	Eh
Final Gibbs free energy	-1046.9466808	Eh

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