/YGG YGG-H_ct_028_OptFreq

Title:	/YGG YGG-H_ct_028_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303981
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_028_OptFreq
N	-1.244612	-0.895316	2.545560
H	-1.344377	0.086879	2.353428
C	-1.056842	-1.312268	3.912586
C	0.412127	-1.422659	4.289639
H	-1.543340	-0.609507	4.587926
H	-1.510512	-2.291711	4.073128
O	1.343127	-1.319412	3.521550
C	-0.972203	-1.730112	1.527075
C	-0.948955	-1.123299	0.124135
O	-0.699234	-2.913959	1.694532
N	-0.019928	-0.020594	-0.007205
H	-1.944978	-0.757074	-0.128477
H	-0.727621	-1.935109	-0.567865
H	-0.394551	0.908773	-0.120406
C	1.343801	-0.036589	-0.118593
C	2.149938	-1.346589	-0.161155
O	1.964538	0.990978	-0.267693
H	3.174777	-1.010044	-0.015213
O	0.551983	-1.655823	5.585416
H	1.492425	-1.734215	5.799198
N	1.895872	-2.320914	0.951581
H	2.612785	-3.046973	0.893749
H	1.915052	-1.875978	1.882691
H	0.980706	-2.797168	0.906013
C	2.053316	-2.067239	-1.512870
H	2.355831	-1.349469	-2.277224
H	1.019549	-2.347058	-1.725575
C	2.935584	-3.292422	-1.527209
C	2.396871	-4.566043	-1.339000
C	4.316985	-3.171972	-1.666017
C	3.206304	-5.689185	-1.287055
H	1.321240	-4.690274	-1.250470
C	5.139930	-4.286651	-1.619362
H	4.761631	-2.195222	-1.829617
C	4.585695	-5.551809	-1.427932
H	2.787663	-6.678623	-1.153475
H	6.212080	-4.175734	-1.742461
O	5.330341	-6.680355	-1.372828
H	6.258595	-6.481076	-1.519152

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	1.441481
N1	C8	1.344769
N1	H2	1.005771
C3	C4	1.520600
C3	H6	1.091283
C3	H5	1.089329
C4	O19	1.323995
C4	O7	1.211355
C8	C9	1.528726
C8	O10	1.226396
C9	N11	1.447860
C9	H12	1.090869
C9	H13	1.089444
N11	C15	1.368364
N11	H14	1.008405
C15	C16	1.538755
C15	O17	1.209727
C16	C25	1.534863
C16	N21	1.500680
C16	H18	1.088511
O19	H20	0.967615
N21	H24	1.032678
N21	H23	1.032135
N21	H22	1.021993
C25	C28	1.509860
C25	H27	1.091887
C25	H26	1.091305
C28	C29	1.395616
C28	C30	1.393573
C29	C31	1.385398
C29	H32	1.086394
C30	C33	1.386335
C30	H34	1.085595
C31	C35	1.393355
C31	H36	1.082632
C33	C35	1.394434
C33	H37	1.084879
C35	O38	1.353200
O38	H39	0.960614

Total SCF energy

	Value	Units
Total Energy	-1047.13607944	Eh
Nuclear Repulsion	1731.70747085	Eh
Electronic Energy	-2778.84355029	Eh
One Electron Energy	-4846.93581017	Eh
Two Electron Energy	2068.09225987	Eh
Potential Energy	-2089.12659280	Eh
Kinetic Energy	1041.99051336	Eh
Virial Ratio	2.00493821
Dispersion correction	-0.084186421	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.60639	0.65866	-0.94773
y	-0.31902	1.08075	0.76173
z	-3.30003	4.55716	1.25713
μ [Debye]			4.44546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13607944	Eh
Final Single Point Energy	-1047.22538413
Nuclear Repulsion	1731.70747085	Eh
Zero point vibrational energy	0.32444045	Eh
Dispersion correction	-0.084186421	Eh


Total enthalpy	-1046.87767463	Eh
Final Gibbs free energy	-1046.94157205	Eh

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