/YGG YGG-H_tt_071_OptFreq

Title:	/YGG YGG-H_tt_071_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303528
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_071_OptFreq
N	-1.112134	2.059754	-2.772347
H	-1.731897	2.696405	-2.301394
C	-1.033734	2.086955	-4.218842
C	-1.746152	0.934027	-4.911363
H	-1.480546	3.014982	-4.576693
H	0.004318	2.064823	-4.545217
O	-1.471294	0.566962	-6.016662
C	-0.507892	1.094941	-2.073365
C	-0.720443	1.125111	-0.550062
O	0.181306	0.229445	-2.613724
N	-0.001466	0.023165	0.050496
H	-1.782572	1.041159	-0.319196
H	-0.353219	2.069611	-0.149887
H	-0.443747	-0.876738	-0.039435
C	1.349529	0.043360	-0.098919
C	2.037748	-1.301720	-0.352426
O	2.010409	1.056198	-0.187131
H	1.340218	-2.139744	-0.346751
O	-2.737243	0.410338	-4.166136
H	-3.160905	-0.275042	-4.700324
N	2.483070	-1.134654	-1.784119
H	2.947488	-1.979101	-2.121247
H	1.667450	-0.856963	-2.360255
H	3.146944	-0.357549	-1.818133
C	3.247896	-1.581324	0.534113
H	2.878390	-1.796592	1.538779
H	3.846882	-0.670406	0.598977
C	4.062879	-2.729542	-0.011950
C	5.237459	-2.493107	-0.728434
C	3.631764	-4.046921	0.130856
C	5.959253	-3.532626	-1.292241
H	5.614044	-1.478836	-0.825963
C	4.344195	-5.098808	-0.424849
H	2.734152	-4.264739	0.701630
C	5.512318	-4.843919	-1.142287
H	6.877960	-3.349850	-1.835135
H	4.000161	-6.119020	-0.291589
O	6.255760	-5.821209	-1.709968
H	5.885942	-6.686093	-1.515110

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	1.448873
N1	C8	1.335870
N1	H2	1.005598
C3	C4	1.521962
C3	H5	1.090382
C3	H6	1.088376
C4	O19	1.346059
C4	O7	1.196649
C8	C9	1.538356
C8	O10	1.231286
C9	N11	1.446334
C9	H12	1.090167
C9	H13	1.089529
N11	C15	1.359382
N11	H14	1.006740
C15	C16	1.532042
C15	O17	1.212594
C16	C25	1.525971
C16	N21	1.508631
C16	H18	1.090351
O19	H20	0.966743
N21	H23	1.036475
N21	H24	1.022633
N21	H22	1.020995
C25	C28	1.510227
C25	H27	1.092137
C25	H26	1.091892
C28	C29	1.396026
C28	C30	1.393464
C29	C31	1.385447
C29	H32	1.086312
C30	C33	1.386662
C30	H34	1.085788
C31	C35	1.393458
C31	H36	1.082665
C33	C35	1.394345
C33	H37	1.084873
C35	O38	1.352798
O38	H39	0.960604

Total SCF energy

	Value	Units
Total Energy	-1047.13980669	Eh
Nuclear Repulsion	1640.64241031	Eh
Electronic Energy	-2687.78221700	Eh
One Electron Energy	-4665.62873447	Eh
Two Electron Energy	1977.84651747	Eh
Potential Energy	-2089.13418599	Eh
Kinetic Energy	1041.99437930	Eh
Virial Ratio	2.00493806
Dispersion correction	-0.081511486	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.65835	-2.97427	-1.31591
y	-1.12234	0.90178	-0.22056
z	5.33488	-4.27298	1.06191
μ [Debye]			4.33443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13980669	Eh
Final Single Point Energy	-1047.22632066
Nuclear Repulsion	1640.64241031	Eh
Zero point vibrational energy	0.32434272	Eh
Dispersion correction	-0.081511486	Eh


Total enthalpy	-1046.87800054	Eh
Final Gibbs free energy	-1046.94269911	Eh

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