/YGG YGG-H_tt_050_OptFreq

Title:	/YGG YGG-H_tt_050_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303548
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_050_OptFreq
N	0.443555	2.651327	2.229038
H	0.350498	3.444424	1.617829
C	1.105779	2.788427	3.515723
C	2.264509	1.804127	3.698376
H	1.494240	3.803774	3.604114
H	0.418990	2.605030	4.340489
O	2.556390	1.335906	4.752930
C	0.023203	1.438094	1.832758
C	-0.525657	1.277022	0.409651
O	0.162890	0.452325	2.550114
N	0.064376	0.051978	-0.112681
H	-0.277877	2.126914	-0.223745
H	-1.608280	1.161155	0.445534
H	-0.444739	-0.801520	0.066085
C	1.411055	-0.007133	-0.043933
C	2.091176	-1.349278	0.271987
O	2.113370	0.990875	-0.033198
H	3.090093	-1.288972	-0.158318
O	2.986117	1.485388	2.586968
H	2.647440	1.904297	1.782909
N	2.274915	-1.245938	1.773142
H	2.746200	-2.065022	2.151883
H	2.811823	-0.398456	2.022023
H	1.359914	-1.124466	2.233951
C	1.441916	-2.679426	-0.122797
H	2.155750	-3.470549	0.128270
H	1.372786	-2.677205	-1.212465
C	0.092145	-2.996342	0.481386
C	-1.066349	-2.931524	-0.290309
C	-0.035683	-3.391553	1.816298
C	-2.314509	-3.203297	0.254664
H	-0.998385	-2.673406	-1.342572
C	-1.269756	-3.661735	2.376470
H	0.845600	-3.535929	2.434679
C	-2.421918	-3.559683	1.596423
H	-3.200514	-3.154144	-0.369360
H	-1.362124	-3.972376	3.409336
O	-3.600288	-3.834800	2.197488
H	-4.324200	-3.790008	1.567393

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	1.453580
N1	C8	1.343751
N1	H2	1.005604
C3	C4	1.531295
C3	H5	1.090708
C3	H6	1.088831
C4	O19	1.362916
C4	O7	1.190172
C8	C9	1.533762
C8	O10	1.227132
C9	N11	1.456606
C9	H13	1.089397
C9	H12	1.088532
N11	C15	1.349728
N11	H14	1.009759
C15	C16	1.537440
C15	O17	1.220402
C16	C25	1.531890
C16	N21	1.515884
C16	H18	1.089327
O19	H20	0.967831
N21	H23	1.033653
N21	H24	1.031662
N21	H22	1.018063
C25	C28	1.512400
C25	H26	1.094746
C25	H27	1.091861
C28	C30	1.398042
C28	C29	1.393493
C29	C31	1.388798
C29	H32	1.085588
C30	C33	1.381929
C30	H34	1.086232
C31	C35	1.392431
C31	H36	1.084816
C33	C35	1.395122
C33	H37	1.082516
C35	O38	1.351120
O38	H39	0.960768

Total SCF energy

	Value	Units
Total Energy	-1047.12270508	Eh
Nuclear Repulsion	1821.65886316	Eh
Electronic Energy	-2868.78156825	Eh
One Electron Energy	-5026.15032640	Eh
Two Electron Energy	2157.36875815	Eh
Potential Energy	-2089.10774304	Eh
Kinetic Energy	1041.98503795	Eh
Virial Ratio	2.00493065
Dispersion correction	-0.088975377	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33971	0.11907	-0.22064
y	-2.45631	2.70382	0.24751
z	-5.03600	3.30538	-1.73062
μ [Debye]			4.47890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12270508	Eh
Final Single Point Energy	-1047.21828736
Nuclear Repulsion	1821.65886316	Eh
Zero point vibrational energy	0.32513594	Eh
Dispersion correction	-0.088975377	Eh


Total enthalpy	-1046.87011902	Eh
Final Gibbs free energy	-1046.93208649	Eh

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