/YGG YGG-H_tt_073_OptFreq

Title:	/YGG YGG-H_tt_073_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303526
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_073_OptFreq
N	0.092859	3.151248	1.465443
H	0.255216	3.648618	0.607581
C	0.488440	3.728369	2.735813
C	1.715318	3.044975	3.346537
H	0.728769	4.782444	2.592661
H	-0.317321	3.652512	3.463191
O	1.929719	3.054914	4.527759
C	-0.453029	1.909279	1.445344
C	-0.700769	1.274731	0.073839
O	-0.689013	1.284942	2.458580
N	0.011674	0.001859	-0.000650
H	-0.377014	1.911937	-0.748856
H	-1.766008	1.075198	-0.027497
H	-0.497511	-0.850927	0.155085
C	1.343855	-0.005100	-0.030026
C	2.076582	-1.362192	-0.076958
O	2.013496	1.025825	-0.081276
H	1.875593	-1.827989	-1.043686
O	2.564909	2.458773	2.493761
H	2.197375	2.422778	1.600589
N	3.524094	-0.974414	-0.046727
H	4.110769	-1.547567	-0.646933
H	3.557705	0.025701	-0.312362
H	3.853012	-1.035163	0.932261
C	1.784250	-2.335480	1.086789
H	2.312616	-3.270795	0.884295
H	0.719389	-2.574563	1.081574
C	2.207434	-1.721424	2.395276
C	1.330053	-0.893929	3.090275
C	3.524514	-1.825581	2.858245
C	1.766332	-0.117854	4.146275
H	0.290514	-0.827493	2.797621
C	3.980631	-1.034204	3.903766
H	4.205204	-2.548050	2.410678
C	3.113891	-0.123111	4.509341
H	1.070036	0.529646	4.663460
H	5.006048	-1.092304	4.246565
O	3.613116	0.715389	5.435548
H	3.047984	1.498249	5.501393

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	1.450308
N1	C8	1.356792
N1	H2	1.004820
C3	C4	1.531418
C3	H5	1.090562
C3	H6	1.088156
C4	O19	1.338904
C4	O7	1.200563
C8	C9	1.531356
C8	O10	1.213315
C9	N11	1.460591
C9	H12	1.089805
C9	H13	1.088493
N11	C15	1.332523
N11	H14	1.005369
C15	C16	1.542981
C15	O17	1.230387
C16	C25	1.545010
C16	N21	1.498858
C16	H18	1.091754
O19	H20	0.966506
N21	H23	1.035336
N21	H24	1.034551
N21	H22	1.016336
C25	C28	1.506084
C25	H26	1.093155
C25	H27	1.091383
C28	C30	1.399960
C28	C29	1.391966
C29	C31	1.381220
C29	H32	1.081990
C30	C33	1.388321
C30	H34	1.088860
C31	C35	1.395622
C31	H36	1.082388
C33	C35	1.395726
C33	H37	1.082759
C35	O38	1.345425
O38	H39	0.967770

Total SCF energy

	Value	Units
Total Energy	-1047.12456904	Eh
Nuclear Repulsion	1886.65972529	Eh
Electronic Energy	-2933.78429433	Eh
One Electron Energy	-5156.89522320	Eh
Two Electron Energy	2223.11092887	Eh
Potential Energy	-2089.12599404	Eh
Kinetic Energy	1042.00142501	Eh
Virial Ratio	2.00491664
Dispersion correction	-0.090306608	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00980	0.06169	0.05189
y	-6.31223	4.77512	-1.53710
z	-10.01078	4.89468	-5.11610
μ [Debye]			13.57898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12456904	Eh
Final Single Point Energy	-1047.22245768
Nuclear Repulsion	1886.65972529	Eh
Zero point vibrational energy	0.32481587	Eh
Dispersion correction	-0.090306608	Eh


Total enthalpy	-1046.87428416	Eh
Final Gibbs free energy	-1046.93582406	Eh

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