/YGG YGG-H_ct_052_OptFreq

Title:	/YGG YGG-H_ct_052_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303958
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_052_OptFreq
N	-1.864719	-2.328108	1.516007
H	-2.453318	-1.517495	1.592757
C	-1.952544	-3.354198	2.530464
C	-1.048581	-3.161671	3.738108
H	-2.976559	-3.414119	2.900728
H	-1.700623	-4.319191	2.093715
O	-0.883130	-4.003750	4.570568
C	-0.887986	-2.353970	0.587138
C	-0.836772	-1.166223	-0.375149
O	-0.075305	-3.258256	0.493607
N	0.006869	-0.066148	0.095846
H	-1.831469	-0.750884	-0.532543
H	-0.482836	-1.547510	-1.333885
H	-0.417271	0.849056	0.119167
C	1.353371	-0.010053	0.097993
C	2.157778	-1.312761	0.150791
O	1.971271	1.046197	0.124722
H	1.744861	-2.083977	-0.495323
O	-0.476686	-1.936481	3.795368
H	0.025360	-1.910680	4.621743
N	3.517946	-0.910006	-0.342194
H	4.249934	-1.271753	0.278640
H	3.695989	-1.183214	-1.305144
H	3.511695	0.128474	-0.260394
C	2.260418	-1.851982	1.607421
H	2.350034	-2.936113	1.551254
H	1.315102	-1.647272	2.105169
C	3.415220	-1.266298	2.379190
C	4.615686	-1.974612	2.488681
C	3.343458	0.001085	2.956357
C	5.714914	-1.438162	3.140780
H	4.684331	-2.980629	2.083510
C	4.432474	0.548269	3.615921
H	2.424886	0.573643	2.894192
C	5.626191	-0.168306	3.706784
H	6.638981	-1.993936	3.237253
H	4.355722	1.532974	4.064837
O	6.724989	0.309355	4.333183
H	6.551742	1.175353	4.711316

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	1.445578
N1	C8	1.348137
N1	H2	1.004705
C3	C4	1.520730
C3	H5	1.090547
C3	H6	1.088772
C4	O19	1.353305
C4	O7	1.195601
C8	C9	1.529497
C8	O10	1.219398
C9	N11	1.464149
C9	H13	1.090791
C9	H12	1.089358
N11	C15	1.347672
N11	H14	1.008978
C15	C16	1.531962
C15	O17	1.224001
C16	C25	1.556620
C16	N21	1.501767
C16	H18	1.087538
O19	H20	0.967270
N21	H24	1.041715
N21	H22	1.025720
N21	H23	1.016668
C25	C28	1.507389
C25	H26	1.089278
C25	H27	1.087787
C28	C29	1.398147
C28	C30	1.394464
C29	C31	1.386115
C29	H32	1.086713
C30	C33	1.385782
C30	H34	1.084187
C31	C35	1.393114
C31	H36	1.082632
C33	C35	1.395241
C33	H37	1.084924
C35	O38	1.351996
O38	H39	0.960704

Total SCF energy

	Value	Units
Total Energy	-1047.12358744	Eh
Nuclear Repulsion	1754.75004293	Eh
Electronic Energy	-2801.87363037	Eh
One Electron Energy	-4893.42059987	Eh
Two Electron Energy	2091.54696950	Eh
Potential Energy	-2089.09768905	Eh
Kinetic Energy	1041.97410160	Eh
Virial Ratio	2.00494205
Dispersion correction	-0.084041435	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.62215	-0.75798	-0.13583
y	1.24586	0.33423	1.58010
z	-6.40692	3.72588	-2.68104
μ [Debye]			7.91766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12358744	Eh
Final Single Point Energy	-1047.21353169
Nuclear Repulsion	1754.75004293	Eh
Zero point vibrational energy	0.32413866	Eh
Dispersion correction	-0.084041435	Eh


Total enthalpy	-1046.86575905	Eh
Final Gibbs free energy	-1046.92984448	Eh

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