/YGG YGG-H_cc_009_OptFreq

Title:	/YGG YGG-H_cc_009_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304147
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_009_OptFreq
N	-3.161977	-1.712221	-0.732392
H	-4.070750	-1.406010	-1.045783
C	-2.736874	-3.055446	-1.104351
C	-1.995632	-3.756915	0.033795
H	-3.628371	-3.639127	-1.341163
H	-2.086659	-3.067676	-1.978521
O	-0.870849	-4.184073	-0.076153
C	-2.283798	-0.680652	-0.493069
C	-0.872882	-1.135641	-0.148774
O	-2.602469	0.482772	-0.501252
N	0.000524	-0.014144	0.051795
H	-0.525879	-1.760837	-0.973498
H	-0.962109	-1.737974	0.759996
H	-0.441437	0.898154	0.043138
C	1.352378	-0.014127	-0.029418
C	2.180752	-1.319623	-0.105826
O	2.014827	0.997705	-0.063304
H	3.031466	-1.131243	0.548465
O	-2.629756	-3.833343	1.201503
H	-3.492171	-3.401123	1.160854
N	1.543771	-2.588460	0.434644
H	2.265439	-3.302333	0.540121
H	1.125919	-2.447001	1.353842
H	0.815228	-2.995161	-0.169846
C	2.668363	-1.567574	-1.539999
H	3.346219	-2.426171	-1.545844
H	3.258885	-0.692439	-1.811266
C	1.525718	-1.773732	-2.501825
C	1.060509	-3.051479	-2.808063
C	0.862776	-0.676001	-3.051956
C	-0.053182	-3.238102	-3.613154
H	1.583401	-3.926512	-2.432602
C	-0.257475	-0.845493	-3.848704
H	1.221701	0.327437	-2.850031
C	-0.724499	-2.130973	-4.124093
H	-0.405593	-4.231376	-3.861759
H	-0.764039	0.019305	-4.264148
O	-1.834925	-2.365558	-4.868074
H	-2.148426	-1.551992	-5.272315

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	1.457161
N1	C8	1.375721
N1	H2	1.008884
C3	C4	1.528684
C3	H5	1.091572
C3	H6	1.089542
C4	O19	1.330976
C4	O7	1.208176
C8	C9	1.521919
C8	O10	1.206306
C9	N11	1.435556
C9	H13	1.093906
C9	H12	1.091536
N11	C15	1.354291
N11	H14	1.013752
C15	C16	1.548019
C15	O17	1.209872
C16	C25	1.534958
C16	N21	1.519144
C16	H18	1.089632
O19	H20	0.965519
N21	H24	1.030334
N21	H22	1.020561
N21	H23	1.019576
C25	C28	1.507729
C25	H26	1.093943
C25	H27	1.090029
C28	C30	1.395403
C28	C29	1.393857
C29	C31	1.386834
C29	H32	1.086310
C30	C33	1.385098
C30	H34	1.084661
C31	C35	1.391927
C31	H36	1.082863
C33	C35	1.395138
C33	H37	1.084932
C35	O38	1.357050
O38	H39	0.961032

Total SCF energy

	Value	Units
Total Energy	-1047.10084333	Eh
Nuclear Repulsion	1863.16451539	Eh
Electronic Energy	-2910.26535872	Eh
One Electron Energy	-5108.42094437	Eh
Two Electron Energy	2198.15558566	Eh
Potential Energy	-2089.07936581	Eh
Kinetic Energy	1041.97852248	Eh
Virial Ratio	2.00491596
Dispersion correction	-0.091901315	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.47922	-4.32174	0.15747
y	-4.64419	2.72106	-1.92313
z	-0.23268	1.27388	1.04120
μ [Debye]			5.57305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10084333	Eh
Final Single Point Energy	-1047.19843346
Nuclear Repulsion	1863.16451539	Eh
Zero point vibrational energy	0.32495768	Eh
Dispersion correction	-0.091901315	Eh


Total enthalpy	-1046.8503962	Eh
Final Gibbs free energy	-1046.91345449	Eh

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