/YGG YGG-H_cc_111_OptFreq

Title:	/YGG YGG-H_cc_111_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304048
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_111_OptFreq
N	-1.654177	-2.727353	-1.868649
H	-1.507312	-3.177923	-2.759638
C	-2.803069	-3.143870	-1.086342
C	-2.933735	-4.655711	-1.020256
H	-2.730999	-2.789929	-0.062777
H	-3.736715	-2.760757	-1.513246
O	-3.261925	-5.269171	-0.037739
C	-0.739117	-1.785989	-1.543606
C	-0.955151	-1.070438	-0.209261
O	0.222071	-1.539813	-2.253841
N	-0.025222	0.014628	0.019172
H	-0.908688	-1.799561	0.597727
H	-1.954918	-0.637566	-0.184685
H	-0.398599	0.951639	0.015657
C	1.310183	-0.005584	0.061213
C	2.098159	-1.331443	0.051027
O	1.981849	1.020246	0.135741
H	1.658410	-2.066391	-0.613093
O	-2.676276	-5.229918	-2.199235
H	-2.813804	-6.183916	-2.115838
N	3.411092	-0.900844	-0.544732
H	4.201066	-1.434678	-0.190210
H	3.389654	-0.959268	-1.562719
H	3.470725	0.108370	-0.278328
C	2.308756	-1.908529	1.458761
H	2.606972	-1.115425	2.148164
H	3.123982	-2.638608	1.413851
C	1.039052	-2.584413	1.912233
C	0.181741	-1.994099	2.837096
C	0.645334	-3.775439	1.306305
C	-1.068723	-2.535286	3.095834
H	0.477297	-1.079771	3.340574
C	-0.597384	-4.332375	1.557416
H	1.313727	-4.277876	0.612967
C	-1.482977	-3.686747	2.424264
H	-1.747564	-2.066564	3.797290
H	-0.887837	-5.262897	1.086138
O	-2.739733	-4.128077	2.640286
H	-2.989484	-4.769671	1.961709

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	1.451015
N1	C8	1.352462
N1	H2	1.009180
C3	C4	1.518915
C3	H6	1.095773
C3	H5	1.085428
C4	O19	1.336409
C4	O7	1.203903
C8	C9	1.529431
C8	O10	1.220213
C9	N11	1.447176
C9	H13	1.089732
C9	H12	1.088581
N11	C15	1.336219
N11	H14	1.008669
C15	C16	1.542372
C15	O17	1.228420
C16	C25	1.535934
C16	N21	1.504705
C16	H18	1.083782
O19	H20	0.967461
N21	H24	1.045486
N21	H23	1.019887
N21	H22	1.017214
C25	C28	1.508179
C25	H27	1.095274
C25	H26	1.092348
C28	C30	1.393092
C28	C29	1.392417
C29	C31	1.386899
C29	H32	1.084822
C30	C33	1.384768
C30	H34	1.086236
C31	C35	1.395878
C31	H36	1.082851
C33	C35	1.397332
C33	H37	1.082745
C35	O38	1.349397
O38	H39	0.966688

Total SCF energy

	Value	Units
Total Energy	-1047.12663633	Eh
Nuclear Repulsion	1824.47400589	Eh
Electronic Energy	-2871.60064222	Eh
One Electron Energy	-5032.52105577	Eh
Two Electron Energy	2160.92041355	Eh
Potential Energy	-2089.11749304	Eh
Kinetic Energy	1041.99085671	Eh
Virial Ratio	2.00492881
Dispersion correction	-0.089161834	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.01956	-4.46501	2.55454
y	2.17847	-1.76766	0.41080
z	1.00426	-2.47422	-1.46996
μ [Debye]			7.56381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12663633	Eh
Final Single Point Energy	-1047.22249378
Nuclear Repulsion	1824.47400589	Eh
Zero point vibrational energy	0.3252378	Eh
Dispersion correction	-0.089161834	Eh


Total enthalpy	-1046.87417413	Eh
Final Gibbs free energy	-1046.93675858	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License