/YGG YGG-H_ct_098_OptFreq

Title:	/YGG YGG-H_ct_098_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303913
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_098_OptFreq
N	-1.380866	-1.720496	-1.807244
H	-1.045679	-0.805782	-2.068895
C	-2.007311	-2.549943	-2.837638
C	-1.185359	-3.770451	-3.257932
H	-2.977541	-2.899925	-2.474865
H	-2.164208	-1.938426	-3.722056
O	-1.032931	-4.077432	-4.405078
C	-1.346180	-2.073291	-0.516426
C	-0.911209	-1.025075	0.501979
O	-1.618841	-3.204904	-0.114947
N	-0.003752	-0.005920	0.013933
H	-0.529663	-1.551560	1.380603
H	-1.823117	-0.530517	0.841719
H	-0.326836	0.947484	0.103164
C	1.369208	-0.026865	0.026281
C	2.221190	-1.311949	-0.080964
O	2.001027	0.999968	0.064352
H	2.759657	-1.406654	0.862989
O	-0.642148	-4.474472	-2.252863
H	-1.087975	-4.236894	-1.411722
N	1.497984	-2.623831	-0.297088
H	2.179465	-3.383512	-0.262120
H	0.763654	-2.844426	0.375694
H	1.103023	-2.645667	-1.249125
C	3.198725	-1.154770	-1.265651
H	3.946657	-1.950651	-1.214258
H	3.714347	-0.207174	-1.127559
C	2.438665	-1.216720	-2.568387
C	1.723046	-0.114742	-3.046171
C	2.341978	-2.418460	-3.269360
C	0.880849	-0.233396	-4.139021
H	1.826358	0.847359	-2.557374
C	1.511537	-2.548958	-4.372244
H	2.938422	-3.274230	-2.963932
C	0.738033	-1.465339	-4.781819
H	0.325655	0.618875	-4.512755
H	1.442438	-3.494359	-4.894740
O	-0.162360	-1.548441	-5.784292
H	-0.336255	-2.473439	-5.993593

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	1.463601
N1	C8	1.338611
N1	H2	1.008719
C3	C4	1.530324
C3	H5	1.093361
C3	H6	1.086630
C4	O19	1.341971
C4	O7	1.197253
C8	C9	1.524830
C8	O10	1.231291
C9	N11	1.449256
C9	H12	1.093043
C9	H13	1.091598
N11	C15	1.373175
N11	H14	1.010606
C15	C16	1.545579
C15	O17	1.206247
C16	C25	1.543944
C16	N21	1.513529
C16	H18	1.090854
O19	H20	0.981185
N21	H24	1.030944
N21	H22	1.021153
N21	H23	1.020068
C25	C28	1.509520
C25	H26	1.093376
C25	H27	1.087600
C28	C29	1.398121
C28	C30	1.394593
C29	C31	1.384809
C29	H32	1.084082
C30	C33	1.386728
C30	H34	1.086910
C31	C35	1.396878
C31	H36	1.083644
C33	C35	1.392943
C33	H37	1.082386
C35	O38	1.350024
O38	H39	0.964193

Total SCF energy

	Value	Units
Total Energy	-1047.10108582	Eh
Nuclear Repulsion	1888.97956606	Eh
Electronic Energy	-2936.08065188	Eh
One Electron Energy	-5159.14345133	Eh
Two Electron Energy	2223.06279945	Eh
Potential Energy	-2089.06625045	Eh
Kinetic Energy	1041.96516462	Eh
Virial Ratio	2.00492907
Dispersion correction	-0.093520141	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.09822	-2.74768	0.35054
y	0.77305	-0.68315	0.08989
z	6.11471	-3.23276	2.88195
μ [Debye]			7.38286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10108582	Eh
Final Single Point Energy	-1047.20178977
Nuclear Repulsion	1888.97956606	Eh
Zero point vibrational energy	0.32545859	Eh
Dispersion correction	-0.093520141	Eh


Total enthalpy	-1046.85222932	Eh
Final Gibbs free energy	-1046.91383581	Eh

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