/YGG YGG-H_ct_016_OptFreq

Title:	/YGG YGG-H_ct_016_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303993
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_016_OptFreq
N	-2.635936	-1.511566	1.656142
H	-3.335080	-1.083909	1.063166
C	-3.123817	-2.006875	2.927804
C	-4.610402	-1.720958	2.986864
H	-2.951543	-3.080196	3.028351
H	-2.620845	-1.514875	3.762552
O	-5.212880	-1.172246	2.101227
C	-1.365786	-1.590976	1.292709
C	-0.985990	-1.033662	-0.078011
O	-0.497888	-2.092922	2.024991
N	0.006447	0.014201	0.033069
H	-1.858999	-0.623855	-0.585690
H	-0.631150	-1.847726	-0.713316
H	-0.341487	0.960946	0.062454
C	1.366853	-0.003801	-0.064696
C	2.211813	-1.287431	-0.070942
O	1.994390	1.027472	-0.159887
H	3.068500	-1.028135	0.549038
O	-5.144553	-2.150524	4.126256
H	-6.090147	-1.945836	4.121270
N	1.586727	-2.503829	0.546670
H	1.168395	-3.081454	-0.186963
H	2.299550	-3.065294	1.006913
H	0.798909	-2.288884	1.259966
C	2.681320	-1.613408	-1.500503
H	3.421436	-2.416555	-1.452888
H	3.189160	-0.725669	-1.876395
C	1.521680	-2.000263	-2.382723
C	0.773066	-1.024273	-3.039382
C	1.116896	-3.331782	-2.504149
C	-0.355343	-1.359615	-3.770934
H	1.080132	0.014724	-2.984294
C	-0.016474	-3.682912	-3.223116
H	1.721735	-4.123918	-2.068231
C	-0.760924	-2.691909	-3.858266
H	-0.915129	-0.587476	-4.288699
H	-0.318264	-4.717232	-3.329531
O	-1.855319	-3.084889	-4.550994
H	-2.242491	-2.343716	-5.024045

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	1.449304
N1	C8	1.323507
N1	H2	1.011590
C3	C4	1.514982
C3	H6	1.091718
C3	H5	1.091699
C4	O19	1.329684
C4	O7	1.203502
C8	C9	1.527651
C8	O10	1.241545
C9	N11	1.447511
C9	H13	1.091890
C9	H12	1.089874
N11	C15	1.364033
N11	H14	1.009083
C15	C16	1.536783
C15	O17	1.210945
C16	C25	1.539592
C16	N21	1.500600
C16	H18	1.088817
O19	H20	0.967507
N21	H24	1.084274
N21	H22	1.023166
N21	H23	1.017440
C25	C28	1.507559
C25	H26	1.093199
C25	H27	1.089622
C28	C30	1.396974
C28	C29	1.394339
C29	C31	1.385976
C29	H32	1.084822
C30	C33	1.387348
C30	H34	1.087812
C31	C35	1.395396
C31	H36	1.085191
C33	C35	1.392734
C33	H37	1.082691
C35	O38	1.353516
O38	H39	0.960738

Total SCF energy

	Value	Units
Total Energy	-1047.13433116	Eh
Nuclear Repulsion	1720.15046425	Eh
Electronic Energy	-2767.28479541	Eh
One Electron Energy	-4823.72555909	Eh
Two Electron Energy	2056.44076368	Eh
Potential Energy	-2089.10872937	Eh
Kinetic Energy	1041.97439820	Eh
Virial Ratio	2.00495207
Dispersion correction	-0.084651776	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.54879	-7.26678	0.28201
y	-3.49560	2.38970	-1.10590
z	-2.57411	3.25364	0.67953
μ [Debye]			3.37620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13433116	Eh
Final Single Point Energy	-1047.22383781
Nuclear Repulsion	1720.15046425	Eh
Zero point vibrational energy	0.32385238	Eh
Dispersion correction	-0.084651776	Eh


Total enthalpy	-1046.87788929	Eh
Final Gibbs free energy	-1046.94152629	Eh

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