/YGG YGG-H_tt_062_OptFreq

Title:	/YGG YGG-H_tt_062_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303536
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_062_OptFreq
N	0.598569	2.083163	2.208039
H	1.235931	2.347862	1.471950
C	1.188411	1.797632	3.511155
C	1.653924	0.343217	3.455930
H	2.046429	2.445052	3.668559
H	0.453539	1.959278	4.298502
O	2.767691	0.023328	3.093288
C	-0.531291	1.434955	1.833141
C	-0.704364	1.262630	0.325816
O	-1.266831	0.866419	2.628232
N	0.018713	0.025910	0.018271
H	-0.290170	2.086526	-0.252406
H	-1.755518	1.126237	0.087802
H	-0.480185	-0.848891	0.108766
C	1.355250	0.003043	-0.017547
C	2.070116	-1.364404	0.017057
O	2.058748	1.008257	-0.056559
H	2.253729	-1.666665	-1.015930
O	0.734553	-0.579411	3.704835
H	-0.149702	-0.162218	3.745153
N	3.405773	-1.034827	0.622808
H	4.094885	-1.765521	0.464535
H	3.711750	-0.140692	0.221431
H	3.291353	-0.861333	1.643449
C	1.427814	-2.504626	0.811824
H	1.283850	-2.183386	1.845237
H	2.142349	-3.334363	0.831609
C	0.114009	-2.978804	0.234675
C	0.032268	-3.491978	-1.057894
C	-1.055135	-2.906492	0.994434
C	-1.178946	-3.907565	-1.587569
H	0.924846	-3.585531	-1.668881
C	-2.273416	-3.315783	0.478183
H	-1.012913	-2.522645	2.008567
C	-2.339973	-3.818172	-0.819866
H	-1.222680	-4.308479	-2.594585
H	-3.179111	-3.262630	1.068800
O	-3.553772	-4.202353	-1.274702
H	-3.487002	-4.558810	-2.164291

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	1.458613
N1	C8	1.355473
N1	H2	1.009021
C3	C4	1.528095
C3	H6	1.089074
C3	H5	1.086335
C4	O19	1.326062
C4	O7	1.214214
C8	C9	1.526984
C8	O10	1.223283
C9	N11	1.465231
C9	H12	1.088440
C9	H13	1.086360
N11	C15	1.337212
N11	H14	1.011121
C15	C16	1.543419
C15	O17	1.227553
C16	C25	1.531115
C16	N21	1.503175
C16	H18	1.091851
O19	H20	0.978561
N21	H24	1.041585
N21	H23	1.026744
N21	H22	1.016779
C25	C28	1.511301
C25	H27	1.095178
C25	H26	1.091725
C28	C30	1.396195
C28	C29	1.393113
C29	C31	1.385752
C29	H32	1.085704
C30	C33	1.385006
C30	H34	1.085167
C31	C35	1.394755
C31	H36	1.084770
C33	C35	1.393469
C33	H37	1.082560
C35	O38	1.351954
O38	H39	0.960671

Total SCF energy

	Value	Units
Total Energy	-1047.13532636	Eh
Nuclear Repulsion	1833.64863029	Eh
Electronic Energy	-2880.78395665	Eh
One Electron Energy	-5050.30554889	Eh
Two Electron Energy	2169.52159224	Eh
Potential Energy	-2089.12800698	Eh
Kinetic Energy	1041.99268062	Eh
Virial Ratio	2.00493540
Dispersion correction	-0.088722650	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.97381	-2.53464	2.43917
y	-1.80810	1.79324	-0.01486
z	-3.07936	1.80234	-1.27702
μ [Debye]			6.99828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13532636	Eh
Final Single Point Energy	-1047.23084201
Nuclear Repulsion	1833.64863029	Eh
Zero point vibrational energy	0.32583661	Eh
Dispersion correction	-0.088722650	Eh


Total enthalpy	-1046.8825065	Eh
Final Gibbs free energy	-1046.94420386	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License