/YGG YGG-H_cc_026_OptFreq

Title:	/YGG YGG-H_cc_026_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304130
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_026_OptFreq
N	-3.325235	-1.245030	0.615862
H	-4.182848	-0.836088	0.963569
C	-3.331080	-2.675581	0.433719
C	-4.527607	-3.248020	1.166166
H	-3.428630	-2.966407	-0.618681
H	-2.428140	-3.142132	0.826969
O	-5.444723	-2.596118	1.576091
C	-2.288525	-0.407391	0.438385
C	-0.980019	-1.017541	-0.086259
O	-2.349301	0.789093	0.654176
N	-0.002714	0.052325	-0.043894
H	-1.140393	-1.369409	-1.110625
H	-0.683198	-1.860134	0.533792
H	-0.434348	0.970033	0.058534
C	1.318671	0.008422	-0.018053
C	2.072755	-1.340577	0.036467
O	2.041003	1.008196	-0.013982
H	1.601905	-2.132238	-0.543829
O	-4.439439	-4.584788	1.270521
H	-5.263407	-4.901197	1.666488
N	3.393838	-0.976816	-0.585994
H	3.423698	-1.139432	-1.590498
H	3.411241	0.066520	-0.408207
H	4.180898	-1.448810	-0.146660
C	2.336261	-1.779591	1.489012
H	2.801231	-0.943461	2.018918
H	3.054284	-2.605370	1.468089
C	1.078162	-2.220091	2.190004
C	0.633070	-3.532357	2.067179
C	0.296666	-1.310666	2.902993
C	-0.581642	-3.928244	2.609485
H	1.236566	-4.264175	1.539135
C	-0.922249	-1.686315	3.439224
H	0.632769	-0.286622	3.025991
C	-1.369501	-2.998080	3.284464
H	-0.917100	-4.955111	2.507813
H	-1.539427	-0.980089	3.979929
O	-2.588623	-3.304403	3.790997
H	-2.764627	-4.244864	3.699509

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	1.442112
N1	C8	1.344584
N1	H2	1.011748
C3	C4	1.515204
C3	H5	1.096194
C3	H6	1.089778
C4	O19	1.343731
C4	O7	1.197546
C8	C9	1.536139
C8	O10	1.217306
C9	N11	1.449667
C9	H12	1.094923
C9	H13	1.087441
N11	C15	1.322367
N11	H14	1.019307
C15	C16	1.546420
C15	O17	1.233421
C16	C25	1.540148
C16	N21	1.505005
C16	H18	1.088655
O19	H20	0.967382
N21	H23	1.058518
N21	H22	1.018020
N21	H24	1.017475
C25	C28	1.506069
C25	H27	1.094489
C25	H26	1.093669
C28	C30	1.395042
C28	C29	1.391127
C29	C31	1.387929
C29	H32	1.085631
C30	C33	1.383622
C30	H34	1.084786
C31	C35	1.393386
C31	H36	1.085046
C33	C35	1.394529
C33	H37	1.082601
C35	O38	1.355237
O38	H39	0.961153

Total SCF energy

	Value	Units
Total Energy	-1047.12127747	Eh
Nuclear Repulsion	1798.59396958	Eh
Electronic Energy	-2845.71524705	Eh
One Electron Energy	-4980.70422765	Eh
Two Electron Energy	2134.98898060	Eh
Potential Energy	-2089.09467493	Eh
Kinetic Energy	1041.97339746	Eh
Virial Ratio	2.00494051
Dispersion correction	-0.087728061	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.63891	-9.04821	4.59071
y	-5.05760	2.83094	-2.22665
z	-4.55124	2.11788	-2.43335
μ [Debye]			14.36820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12127747	Eh
Final Single Point Energy	-1047.21521024
Nuclear Repulsion	1798.59396958	Eh
Zero point vibrational energy	0.32369377	Eh
Dispersion correction	-0.087728061	Eh


Total enthalpy	-1046.86866695	Eh
Final Gibbs free energy	-1046.93195684	Eh

Report data

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