/YGG YGG-H_ct_047_OptFreq

Title:	/YGG YGG-H_ct_047_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303963
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_ct_047_OptFreq
N	-2.722931	-1.704328	-1.308018
H	-3.322262	-1.010832	-0.894812
C	-3.191461	-2.456051	-2.463274
C	-2.563570	-1.998600	-3.774111
H	-2.962220	-3.512225	-2.340009
H	-4.272502	-2.336555	-2.536975
O	-2.277319	-2.759825	-4.659657
C	-1.462390	-1.812952	-0.899756
C	-1.016509	-1.005288	0.317601
O	-0.666484	-2.573851	-1.465542
N	-0.007476	-0.008415	0.012195
H	-0.675645	-1.712484	1.077415
H	-1.864094	-0.484342	0.762162
H	-0.337210	0.945550	0.010497
C	1.363372	-0.012813	0.005918
C	2.251756	-1.261044	-0.135058
O	1.965179	1.036223	0.044442
H	2.908652	-1.258182	0.735692
O	-2.406373	-0.676148	-3.821979
H	-1.943194	-0.460089	-4.654394
N	1.553732	-2.589103	-0.160363
H	2.191884	-3.290926	-0.531764
H	1.287446	-2.894215	0.772529
H	0.661232	-2.591135	-0.789358
C	3.102956	-1.125599	-1.413986
H	3.793994	-1.973618	-1.454125
H	3.703590	-0.226179	-1.292860
C	2.260405	-1.053112	-2.663425
C	1.757187	0.174992	-3.097605
C	1.913415	-2.198631	-3.371640
C	0.889861	0.247313	-4.171585
H	2.045071	1.084525	-2.583466
C	1.035852	-2.144479	-4.446266
H	2.332437	-3.161819	-3.093404
C	0.506535	-0.919133	-4.825988
H	0.495691	1.198119	-4.509141
H	0.752290	-3.049039	-4.971539
O	-0.426097	-0.795927	-5.820395
H	-0.718589	-1.670530	-6.103213

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	1.455756
N1	C8	1.329451
N1	H2	1.005422
C3	C4	1.523746
C3	H6	1.090120
C3	H5	1.087773
C4	O19	1.332622
C4	O7	1.202329
C8	C9	1.527445
C8	O10	1.237961
C9	N11	1.450923
C9	H12	1.092535
C9	H13	1.089688
N11	C15	1.370869
N11	H14	1.009345
C15	C16	1.538565
C15	O17	1.210013
C16	C25	1.542253
C16	N21	1.500539
C16	H18	1.090746
O19	H20	0.976796
N21	H24	1.091877
N21	H22	1.018691
N21	H23	1.017000
C25	C28	1.508723
C25	H26	1.094660
C25	H27	1.088296
C28	C29	1.396417
C28	C30	1.390750
C29	C31	1.382359
C29	H32	1.083728
C30	C33	1.388478
C30	H34	1.086612
C31	C35	1.391323
C31	H36	1.083211
C33	C35	1.387746
C33	H37	1.083766
C35	O38	1.368878
O38	H39	0.964608

Total SCF energy

	Value	Units
Total Energy	-1047.12345673	Eh
Nuclear Repulsion	1867.66977250	Eh
Electronic Energy	-2914.79322923	Eh
One Electron Energy	-5118.82315176	Eh
Two Electron Energy	2204.02992253	Eh
Potential Energy	-2089.09932854	Eh
Kinetic Energy	1041.97587181	Eh
Virial Ratio	2.00494022
Dispersion correction	-0.089262044	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.25186	-3.78374	-0.53188
y	-3.90178	2.28237	-1.61941
z	8.11164	-4.57099	3.54065
μ [Debye]			9.98819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12345673	Eh
Final Single Point Energy	-1047.21871269
Nuclear Repulsion	1867.6697725	Eh
Zero point vibrational energy	0.32469722	Eh
Dispersion correction	-0.089262044	Eh


Total enthalpy	-1046.87189983	Eh
Final Gibbs free energy	-1046.93341499	Eh

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