/YGG YGG-H_tt_087_OptFreq

Title:	/YGG YGG-H_tt_087_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303512
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_087_OptFreq
N	-2.401585	2.059147	1.855340
H	-1.871857	2.913860	1.835480
C	-3.415448	1.915452	2.867043
C	-2.825162	1.601567	4.241730
H	-3.999678	2.835712	2.938344
H	-4.087965	1.107438	2.574028
O	-1.650297	1.642243	4.484299
C	-1.886337	0.964996	1.246511
C	-0.738170	1.237541	0.281540
O	-2.320945	-0.161447	1.403924
N	-0.004619	0.000087	0.080838
H	-0.055511	1.993105	0.669502
H	-1.151844	1.606507	-0.660837
H	-0.519297	-0.841383	0.296004
C	1.320858	0.003374	-0.006368
C	2.076464	-1.349165	-0.031509
O	2.000162	1.023449	-0.104118
H	2.046436	-1.729667	-1.054662
O	-3.709135	1.275991	5.192069
H	-4.612197	1.258134	4.857322
N	3.490131	-0.914637	0.227584
H	4.184128	-1.466036	-0.269162
H	3.491249	0.092317	-0.055990
H	3.676288	-0.942109	1.233595
C	1.651916	-2.436541	0.968790
H	2.408549	-3.227249	0.945525
H	0.733256	-2.894414	0.597306
C	1.432901	-1.885987	2.354765
C	0.132859	-1.657772	2.794967
C	2.481886	-1.487493	3.187674
C	-0.121157	-0.969518	3.964713
H	-0.709700	-2.012171	2.212622
C	2.245444	-0.772743	4.352888
H	3.510359	-1.770218	2.964556
C	0.935514	-0.459413	4.717591
H	-1.140099	-0.804587	4.285120
H	3.060421	-0.446055	4.986374
O	0.738250	0.309822	5.806878
H	-0.158200	0.668870	5.788997

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	1.439482
N1	C8	1.354001
N1	H2	1.005754
C3	C4	1.528635
C3	H5	1.092377
C3	H6	1.091340
C4	O19	1.338115
C4	O7	1.200334
C8	C9	1.524381
C8	O10	1.217595
C9	N11	1.452471
C9	H13	1.093314
C9	H12	1.089686
N11	C15	1.328347
N11	H14	1.009585
C15	C16	1.549495
C15	O17	1.229456
C16	C25	1.537279
C16	N21	1.501465
C16	H18	1.092028
O19	H20	0.963273
N21	H23	1.046122
N21	H24	1.023458
N21	H22	1.016085
C25	C28	1.507317
C25	H26	1.094648
C25	H27	1.091597
C28	C30	1.397464
C28	C29	1.391391
C29	C31	1.380769
C29	H32	1.083803
C30	C33	1.387262
C30	H34	1.089712
C31	C35	1.394126
C31	H36	1.080789
C33	C35	1.395385
C33	H37	1.082690
C35	O38	1.348029
O38	H39	0.965846

Total SCF energy

	Value	Units
Total Energy	-1047.12872106	Eh
Nuclear Repulsion	1799.14189108	Eh
Electronic Energy	-2846.27061213	Eh
One Electron Energy	-4982.64409132	Eh
Two Electron Energy	2136.37347919	Eh
Potential Energy	-2089.12348052	Eh
Kinetic Energy	1041.99475946	Eh
Virial Ratio	2.00492705
Dispersion correction	-0.085657281	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.55786	-4.12896	1.42890
y	-4.17723	3.65463	-0.52260
z	-8.09399	4.82135	-3.27264
μ [Debye]			9.17340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12872106	Eh
Final Single Point Energy	-1047.220858
Nuclear Repulsion	1799.14189108	Eh
Zero point vibrational energy	0.32405619	Eh
Dispersion correction	-0.085657281	Eh


Total enthalpy	-1046.87321705	Eh
Final Gibbs free energy	-1046.93615113	Eh

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