/YGG YGG-H_tt_092_OptFreq

Title:	/YGG YGG-H_tt_092_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303507
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_092_OptFreq
N	-0.678040	1.612714	2.318524
H	-0.799126	0.620786	2.414914
C	-0.600886	2.430794	3.523515
C	0.844516	2.841363	3.816564
H	-1.225296	3.316869	3.393355
H	-0.964852	1.852064	4.367872
O	1.447060	2.429443	4.771940
C	-0.619605	2.167572	1.089406
C	-0.760090	1.217492	-0.099545
O	-0.478973	3.365337	0.913083
N	0.005372	-0.017517	0.054198
H	-0.421664	1.767759	-0.976030
H	-1.810460	0.955383	-0.228563
H	-0.465779	-0.903277	-0.017308
C	1.346883	0.029379	0.007342
C	2.109378	-1.308873	0.004935
O	1.980524	1.071251	-0.048524
H	1.840069	-1.858336	-0.898109
O	1.406236	3.655910	2.925451
H	0.783470	3.858246	2.202120
N	3.545745	-0.896479	-0.107461
H	4.030907	-1.302819	-0.902645
H	3.506136	0.144557	-0.187801
H	4.033794	-1.134463	0.767990
C	1.897444	-2.181129	1.263699
H	2.143697	-3.214560	1.015208
H	0.835311	-2.164014	1.514930
C	2.750437	-1.716529	2.418930
C	3.885031	-2.444328	2.787443
C	2.486790	-0.520299	3.088786
C	4.728931	-1.999479	3.793268
H	4.102432	-3.389095	2.297682
C	3.318177	-0.062047	4.095101
H	1.617894	0.074942	2.829375
C	4.446072	-0.803833	4.451006
H	5.599782	-2.570700	4.088821
H	3.082861	0.867886	4.600751
O	5.295830	-0.412980	5.422847
H	4.997710	0.409637	5.821701

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	1.458496
N1	C8	1.349820
N1	H2	1.003929
C3	C4	1.530892
C3	H5	1.091768
C3	H6	1.086434
C4	O19	1.331577
C4	O7	1.202281
C8	C9	1.528395
C8	O10	1.218814
C9	N11	1.461101
C9	H13	1.090240
C9	H12	1.088831
N11	C15	1.343148
N11	H14	1.005817
C15	C16	1.540235
C15	O17	1.220704
C16	C25	1.546038
C16	N21	1.498617
C16	H18	1.090837
O19	H20	0.975697
N21	H23	1.044882
N21	H24	1.030166
N21	H22	1.016274
C25	C28	1.509307
C25	H27	1.091575
C25	H26	1.091040
C28	C29	1.397425
C28	C30	1.396131
C29	C31	1.386269
C29	H32	1.086146
C30	C33	1.383427
C30	H34	1.084706
C31	C35	1.393628
C31	H36	1.082602
C33	C35	1.396088
C33	H37	1.084357
C35	O38	1.348825
O38	H39	0.961592

Total SCF energy

	Value	Units
Total Energy	-1047.12411089	Eh
Nuclear Repulsion	1787.55038730	Eh
Electronic Energy	-2834.67449819	Eh
One Electron Energy	-4958.62020333	Eh
Two Electron Energy	2123.94570514	Eh
Potential Energy	-2089.09644068	Eh
Kinetic Energy	1041.97232979	Eh
Virial Ratio	2.00494426
Dispersion correction	-0.085520094	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.57937	1.13295	-0.44642
y	-10.40718	6.75899	-3.64819
z	-6.96534	3.49630	-3.46904
μ [Debye]			12.84621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12411089	Eh
Final Single Point Energy	-1047.21525049
Nuclear Repulsion	1787.5503873	Eh
Zero point vibrational energy	0.32424963	Eh
Dispersion correction	-0.085520094	Eh


Total enthalpy	-1046.86799663	Eh
Final Gibbs free energy	-1046.9312271	Eh

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