/YGG YGG-H_ct_022_OptFreq

Title:	/YGG YGG-H_ct_022_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303987
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_022_OptFreq
N	-1.485662	-0.943867	2.573687
H	-1.949621	-0.082693	2.340936
C	-1.175759	-1.208636	3.956746
C	0.292390	-0.913267	4.274086
H	-1.816801	-0.596141	4.592469
H	-1.370492	-2.258385	4.189199
O	1.073920	-0.489450	3.464267
C	-0.869368	-1.637363	1.600786
C	-0.959169	-1.072671	0.186839
O	-0.198387	-2.638970	1.848338
N	-0.006306	0.008809	0.016462
H	-1.952467	-0.667419	-0.007066
H	-0.790422	-1.873718	-0.527339
H	-0.365007	0.950903	0.037774
C	1.355467	-0.001697	0.007767
C	2.182751	-1.306974	-0.046794
O	1.984562	1.034307	0.040326
H	3.159873	-0.936221	-0.349130
O	0.679937	-1.173627	5.521471
H	-0.038691	-1.506765	6.070567
N	2.360824	-1.827494	1.355459
H	1.490430	-2.313720	1.651606
H	3.142808	-2.477981	1.399501
H	2.512507	-1.072397	2.030886
C	1.746999	-2.451619	-0.959563
H	0.964697	-3.039713	-0.477157
H	2.606335	-3.122849	-1.071388
C	1.272132	-1.982185	-2.316362
C	0.198289	-2.625339	-2.931373
C	1.887043	-0.932864	-2.993163
C	-0.256796	-2.236930	-4.178962
H	-0.287006	-3.458589	-2.431632
C	1.440008	-0.529108	-4.243003
H	2.728678	-0.405459	-2.557408
C	0.365391	-1.181008	-4.841360
H	-1.086490	-2.741906	-4.657282
H	1.930951	0.292876	-4.753153
O	-0.120867	-0.836878	-6.058905
H	0.394573	-0.118984	-6.434833

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	1.441872
N1	C8	1.344355
N1	H2	1.005511
C3	C4	1.530820
C3	H6	1.092670
C3	H5	1.090976
C4	O19	1.331897
C4	O7	1.202588
C8	C9	1.525184
C8	O10	1.230737
C9	N11	1.451405
C9	H12	1.090169
C9	H13	1.086371
N11	C15	1.361841
N11	H14	1.008296
C15	C16	1.546326
C15	O17	1.212487
C16	C25	1.527494
C16	N21	1.506308
C16	H18	1.087949
O19	H20	0.963802
N21	H22	1.040050
N21	H24	1.024393
N21	H23	1.018122
C25	C28	1.512207
C25	H27	1.096135
C25	H26	1.091131
C28	C29	1.394641
C28	C30	1.391851
C29	C31	1.383634
C29	H32	1.086075
C30	C33	1.387429
C30	H34	1.084614
C31	C35	1.393147
C31	H36	1.082674
C33	C35	1.392051
C33	H37	1.084867
C35	O38	1.355466
O38	H39	0.960402

Total SCF energy

	Value	Units
Total Energy	-1047.12220630	Eh
Nuclear Repulsion	1767.52653425	Eh
Electronic Energy	-2814.64874055	Eh
One Electron Energy	-4919.16261614	Eh
Two Electron Energy	2104.51387559	Eh
Potential Energy	-2089.10187839	Eh
Kinetic Energy	1041.97967210	Eh
Virial Ratio	2.00493535
Dispersion correction	-0.086274960	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75886	-0.01292	-0.77178
y	-4.04174	3.44152	-0.60022
z	0.26427	2.51588	2.78015
μ [Debye]			7.49083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1222063	Eh
Final Single Point Energy	-1047.21345814
Nuclear Repulsion	1767.52653425	Eh
Zero point vibrational energy	0.32475547	Eh
Dispersion correction	-0.086274960	Eh


Total enthalpy	-1046.86586614	Eh
Final Gibbs free energy	-1046.92925218	Eh

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