/YGG YGG-H_tt_035_OptFreq

Title:	/YGG YGG-H_tt_035_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303563
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_035_OptFreq
N	-0.998865	1.905255	2.982414
H	-1.602098	2.589141	2.554067
C	-0.792844	1.987557	4.418200
C	-1.595850	3.092322	5.074278
H	-1.069653	1.048390	4.900018
H	0.259053	2.167831	4.648065
O	-1.564175	3.306273	6.249133
C	-0.400363	0.973750	2.242395
C	-0.706259	1.019141	0.732898
O	0.348236	0.120830	2.726829
N	-0.024209	-0.073620	0.075661
H	-0.363708	1.969343	0.324417
H	-1.779875	0.938381	0.563371
H	-0.462396	-0.973788	0.172384
C	1.331327	-0.050044	0.154655
C	2.066479	-1.379055	0.379754
O	1.989146	0.968511	0.202422
H	2.903275	-1.438100	-0.315737
O	-2.336912	3.798276	4.195289
H	-2.811140	4.480724	4.689687
N	2.653035	-1.150827	1.751870
H	3.078799	-2.011957	2.103648
H	3.336940	-0.395189	1.707519
H	1.883165	-0.830767	2.371446
C	1.279308	-2.686626	0.391090
H	0.872429	-2.844006	-0.610512
H	0.439737	-2.608016	1.087740
C	2.163990	-3.840234	0.804251
C	3.091019	-4.385296	-0.081875
C	2.114467	-4.344303	2.105021
C	3.947063	-5.400142	0.314606
H	3.141154	-4.025323	-1.104823
C	2.967310	-5.355809	2.517744
H	1.379166	-3.958866	2.806061
C	3.890511	-5.887851	1.620367
H	4.654974	-5.820195	-0.391969
H	2.921048	-5.755307	3.522889
O	4.697345	-6.873792	2.072976
H	5.272572	-7.191791	1.372307

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	1.452825
N1	C8	1.331741
N1	H2	1.007507
C3	C4	1.515177
C3	H6	1.091707
C3	H5	1.091241
C4	O19	1.349135
C4	O7	1.194597
C8	C9	1.540848
C8	O10	1.233916
C9	N11	1.446126
C9	H13	1.089914
C9	H12	1.089533
N11	C15	1.358040
N11	H14	1.005816
C15	C16	1.535379
C15	O17	1.213450
C16	C25	1.526273
C16	N21	1.509582
C16	H18	1.089689
O19	H20	0.966983
N21	H24	1.038755
N21	H22	1.023019
N21	H23	1.020138
C25	C28	1.511349
C25	H27	1.093792
C25	H26	1.092486
C28	C30	1.395901
C28	C29	1.393447
C29	C31	1.385612
C29	H32	1.085595
C30	C33	1.385939
C30	H34	1.086594
C31	C35	1.395016
C31	H36	1.084818
C33	C35	1.393074
C33	H37	1.082615
C35	O38	1.352004
O38	H39	0.960701

Total SCF energy

	Value	Units
Total Energy	-1047.13815436	Eh
Nuclear Repulsion	1647.84014017	Eh
Electronic Energy	-2694.97829453	Eh
One Electron Energy	-4679.78310119	Eh
Two Electron Energy	1984.80480666	Eh
Potential Energy	-2089.12430408	Eh
Kinetic Energy	1041.98614972	Eh
Virial Ratio	2.00494441
Dispersion correction	-0.081487771	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.96970	-1.80399	0.16570
y	-5.37396	5.06129	-0.31267
z	-5.22793	3.72544	-1.50248
μ [Debye]			3.92350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13815436	Eh
Final Single Point Energy	-1047.22475717
Nuclear Repulsion	1647.84014017	Eh
Zero point vibrational energy	0.32423214	Eh
Dispersion correction	-0.081487771	Eh


Total enthalpy	-1046.87723208	Eh
Final Gibbs free energy	-1046.94164102	Eh

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