/YGG YGG-H_tt_070_OptFreq

Title:	/YGG YGG-H_tt_070_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303529
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_070_OptFreq
N	0.507030	1.905644	-2.347825
H	1.115240	2.310891	-1.652575
C	1.121783	1.532891	-3.619278
C	1.764083	0.166953	-3.384830
H	0.364662	1.499418	-4.401253
H	1.891187	2.254666	-3.877434
O	2.933324	0.028345	-3.093645
C	-0.567127	1.212552	-1.900651
C	-0.726813	1.155241	-0.384335
O	-1.249225	0.501616	-2.627061
N	0.040806	-0.037591	-0.006231
H	-1.770948	1.009864	-0.121720
H	-0.324029	2.022432	0.134145
H	-0.406533	-0.924179	-0.178227
C	1.387894	0.000450	0.015079
C	2.117142	-1.344571	-0.000709
O	2.045326	1.029969	0.041396
H	1.610456	-2.062693	-0.645958
O	0.942358	-0.877104	-3.368330
H	0.014281	-0.578654	-3.459222
N	3.445013	-1.062481	-0.624312
H	4.089613	-1.831085	-0.424003
H	3.356495	-0.891780	-1.648697
H	3.796253	-0.187738	-0.221661
C	2.319056	-1.919280	1.409647
H	1.337389	-2.194561	1.800568
H	2.713559	-1.132843	2.058283
C	3.254313	-3.103623	1.384492
C	2.848533	-4.323595	0.834805
C	4.558379	-2.993560	1.857876
C	3.714029	-5.397006	0.758565
H	1.831538	-4.444044	0.473720
C	5.441456	-4.065136	1.788722
H	4.892606	-2.065664	2.312296
C	5.020516	-5.271346	1.237475
H	3.398543	-6.346028	0.343918
H	6.449967	-3.963749	2.174977
O	5.818738	-6.357490	1.137380
H	6.681387	-6.183414	1.522823

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	1.460636
N1	C8	1.354310
N1	H2	1.008721
C3	C4	1.527515
C3	H5	1.088962
C3	H6	1.086088
C4	O19	1.328743
C4	O7	1.212900
C8	C9	1.525778
C8	O10	1.224075
C9	N11	1.468009
C9	H13	1.087693
C9	H12	1.086425
N11	C15	1.347793
N11	H14	1.007836
C15	C16	1.530076
C15	O17	1.221810
C16	C25	1.536282
C16	N21	1.493886
C16	H18	1.090310
O19	H20	0.979112
N21	H23	1.042276
N21	H24	1.025023
N21	H22	1.022930
C25	C28	1.509307
C25	H27	1.093089
C25	H26	1.091911
C28	C29	1.398265
C28	C30	1.391688
C29	C31	1.380980
C29	H32	1.085896
C30	C33	1.390281
C30	H34	1.085908
C31	C35	1.397159
C31	H36	1.082639
C33	C35	1.391404
C33	H37	1.084697
C35	O38	1.351624
O38	H39	0.960746

Total SCF energy

	Value	Units
Total Energy	-1047.14076429	Eh
Nuclear Repulsion	1751.18837036	Eh
Electronic Energy	-2798.32913465	Eh
One Electron Energy	-4885.27772626	Eh
Two Electron Energy	2086.94859161	Eh
Potential Energy	-2089.12990787	Eh
Kinetic Energy	1041.98914358	Eh
Virial Ratio	2.00494403
Dispersion correction	-0.086143960	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.29267	-0.90008	0.39259
y	0.35993	0.43245	0.79237
z	4.39534	-3.79129	0.60405
μ [Debye]			2.72205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14076429	Eh
Final Single Point Energy	-1047.23266535
Nuclear Repulsion	1751.18837036	Eh
Zero point vibrational energy	0.32554666	Eh
Dispersion correction	-0.086143960	Eh


Total enthalpy	-1046.88473768	Eh
Final Gibbs free energy	-1046.94728755	Eh

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