/YGG YGG-H_cc_099_OptFreq

Title:	/YGG YGG-H_cc_099_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304060
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_cc_099_OptFreq
N	-1.462620	0.357669	2.522108
H	-2.204678	0.636440	3.145285
C	-0.104710	0.570001	2.971268
C	0.595810	-0.693366	3.443798
H	0.521808	1.044901	2.219775
H	-0.142409	1.243630	3.829525
O	1.702575	-1.040528	3.078029
C	-1.901737	-0.489742	1.534718
C	-0.876432	-1.088703	0.562764
O	-3.069721	-0.770206	1.415751
N	0.049304	-0.095932	0.037186
H	-1.461393	-1.552398	-0.230374
H	-0.332489	-1.869698	1.086486
H	-0.339442	0.823984	-0.123108
C	1.395489	-0.070298	0.041036
C	2.268126	-1.341684	-0.021043
O	2.018507	0.980567	-0.009165
H	2.657386	-1.325814	-1.042428
O	-0.127428	-1.388959	4.306810
H	0.372460	-2.163461	4.600716
N	3.435276	-1.004473	0.860284
H	4.174146	-1.701618	0.757833
H	3.752701	-0.064045	0.608238
H	3.103296	-0.982312	1.835679
C	1.797944	-2.765476	0.278190
H	0.977641	-3.003624	-0.400142
H	1.430469	-2.842579	1.300979
C	2.945905	-3.732059	0.084948
C	3.349132	-4.121576	-1.190265
C	3.662429	-4.212558	1.182266
C	4.435350	-4.963624	-1.370818
H	2.800578	-3.778400	-2.062188
C	4.752698	-5.051566	1.018293
H	3.352106	-3.943693	2.188247
C	5.144048	-5.431101	-0.264320
H	4.727567	-5.266136	-2.370752
H	5.301689	-5.434401	1.869274
O	6.211484	-6.254157	-0.367336
H	6.380883	-6.479788	-1.285727

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	1.445942
N1	C8	1.373269
N1	H2	1.008322
C3	C4	1.519904
C3	H6	1.091697
C3	H5	1.087565
C4	O19	1.323523
C4	O7	1.216239
C8	C9	1.534503
C8	O10	1.207062
C9	N11	1.455615
C9	H12	1.089156
C9	H13	1.086330
N11	C15	1.346435
N11	H14	1.011466
C15	C16	1.543299
C15	O17	1.222697
C16	C25	1.528985
C16	N21	1.500896
C16	H18	1.093162
O19	H20	0.967534
N21	H24	1.030581
N21	H23	1.024056
N21	H22	1.020998
C25	C28	1.513089
C25	H26	1.090755
C25	H27	1.089532
C28	C30	1.395848
C28	C29	1.393012
C29	C31	1.386187
C29	H32	1.085786
C30	C33	1.385463
C30	H34	1.086548
C31	C35	1.394678
C31	H36	1.084791
C33	C35	1.393663
C33	H37	1.082646
C35	O38	1.351833
O38	H39	0.960754

Total SCF energy

	Value	Units
Total Energy	-1047.11703892	Eh
Nuclear Repulsion	1745.09103492	Eh
Electronic Energy	-2792.20807385	Eh
One Electron Energy	-4872.85528760	Eh
Two Electron Energy	2080.64721376	Eh
Potential Energy	-2089.09046430	Eh
Kinetic Energy	1041.97342538	Eh
Virial Ratio	2.00493642
Dispersion correction	-0.085541486	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.29086	-2.62077	1.67009
y	-1.06053	1.44433	0.38380
z	-1.99288	2.21277	0.21989
μ [Debye]			4.39141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11703892	Eh
Final Single Point Energy	-1047.20772317
Nuclear Repulsion	1745.09103492	Eh
Zero point vibrational energy	0.32506991	Eh
Dispersion correction	-0.085541486	Eh


Total enthalpy	-1046.85937272	Eh
Final Gibbs free energy	-1046.92317705	Eh

Report data

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