/YGG YGG-H_ct_026_OptFreq

Title:	/YGG YGG-H_ct_026_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303983
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_026_OptFreq
N	-2.287378	-2.131779	-1.301936
H	-2.851613	-1.299095	-1.321611
C	-2.412499	-3.069374	-2.394355
C	-1.421949	-2.732434	-3.513622
H	-2.214436	-4.079116	-2.030508
H	-3.433052	-3.037614	-2.778299
O	-0.681551	-1.793799	-3.461007
C	-1.211662	-2.152009	-0.511899
C	-1.020613	-0.987514	0.453629
O	-0.396013	-3.080644	-0.541101
N	-0.150856	0.052306	-0.071390
H	-0.665127	-1.396476	1.403050
H	-1.982460	-0.522502	0.667364
H	-0.561023	0.973918	-0.098829
C	1.224779	0.169988	-0.071366
C	2.172896	-1.030082	-0.204984
O	1.735125	1.262487	-0.104788
H	3.122926	-0.666986	0.183366
O	-1.431609	-3.558494	-4.564197
H	-2.072527	-4.270898	-4.467073
N	1.805656	-2.248174	0.602618
H	2.547566	-2.939890	0.501559
H	1.713557	-2.042509	1.595129
H	0.903976	-2.687948	0.222658
C	2.335542	-1.459552	-1.674053
H	1.371554	-1.778445	-2.071735
H	3.001655	-2.330574	-1.686683
C	2.913970	-0.361492	-2.529195
C	2.112933	0.332820	-3.425982
C	4.259201	-0.010982	-2.420212
C	2.637496	1.362691	-4.195353
H	1.069938	0.059808	-3.538968
C	4.795071	1.012604	-3.177650
H	4.908416	-0.550489	-1.736266
C	3.978849	1.707747	-4.069242
H	2.003370	1.894011	-4.897500
H	5.839572	1.286036	-3.099137
O	4.554400	2.703861	-4.789494
H	3.907068	3.106183	-5.373381

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	1.445032
N1	C8	1.334816
N1	H2	1.006037
C3	C4	1.532148
C3	H5	1.091418
C3	H6	1.090848
C4	O19	1.336479
C4	O7	1.196659
C8	C9	1.524727
C8	O10	1.236325
C9	N11	1.453736
C9	H12	1.093170
C9	H13	1.089527
N11	C15	1.380660
N11	H14	1.009138
C15	C16	1.535235
C15	O17	1.206285
C16	C25	1.539176
C16	N21	1.506929
C16	H18	1.088674
O19	H20	0.963187
N21	H24	1.072752
N21	H22	1.019370
N21	H23	1.017771
C25	C28	1.507177
C25	H27	1.096606
C25	H26	1.090466
C28	C30	1.394411
C28	C29	1.388509
C29	C31	1.388428
C29	H32	1.084039
C30	C33	1.381520
C30	H34	1.086430
C31	C35	1.390754
C31	H36	1.085093
C33	C35	1.394410
C33	H37	1.082549
C35	O38	1.357301
O38	H39	0.960118

Total SCF energy

	Value	Units
Total Energy	-1047.11756558	Eh
Nuclear Repulsion	1765.96377554	Eh
Electronic Energy	-2813.08134111	Eh
One Electron Energy	-4916.64115275	Eh
Two Electron Energy	2103.55981164	Eh
Potential Energy	-2089.99465009	Eh
Kinetic Energy	1042.87708451	Eh
Virial Ratio	2.00406614
Dispersion correction	-0.083716240	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29688	-0.83239	-3.12927
y	-5.41201	2.56174	-2.85027
z	6.72613	-3.69116	3.03497
μ [Debye]			13.23869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11756558	Eh
Final Single Point Energy	-1047.20128139
Nuclear Repulsion	1765.96377554	Eh
Zero point vibrational energy	0.32362886	Eh
Dispersion correction	-0.083716240	Eh


Total enthalpy	-1046.85643097	Eh
Final Gibbs free energy	-1046.92415638	Eh

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