/YGG YGG-H_ct_013_OptFreq

Title:	/YGG YGG-H_ct_013_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303996
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_013_OptFreq
N	-1.762453	-1.396508	-2.386616
H	-2.352374	-0.593348	-2.252856
C	-1.663849	-2.000381	-3.704054
C	-0.348228	-1.713054	-4.415110
H	-1.766473	-3.081588	-3.635141
H	-2.472759	-1.616546	-4.325989
O	0.121190	-2.433570	-5.245361
C	-0.940779	-1.780694	-1.413821
C	-0.979890	-1.030706	-0.086348
O	-0.138743	-2.709263	-1.577960
N	0.025451	0.013866	-0.006888
H	-0.884030	-1.763590	0.717467
H	-1.948292	-0.551751	0.053106
H	-0.319092	0.961480	0.026008
C	1.391120	0.003883	0.112203
C	2.275895	-1.242893	0.002372
O	1.992045	1.046847	0.236348
H	3.065929	-1.089164	0.735950
O	0.200017	-0.541731	-4.033007
H	0.978670	-0.396141	-4.587908
N	1.665296	-2.577693	0.303877
H	2.393596	-3.279565	0.136758
H	1.344728	-2.658723	1.264988
H	0.881277	-2.779093	-0.392598
C	2.892523	-1.303435	-1.409257
H	3.468517	-0.386212	-1.532046
H	2.090966	-1.296037	-2.149678
C	3.749824	-2.533052	-1.582008
C	3.311182	-3.605855	-2.354082
C	4.983440	-2.641295	-0.931982
C	4.078644	-4.757076	-2.483149
H	2.361779	-3.543134	-2.876997
C	5.755645	-3.781737	-1.048705
H	5.357230	-1.810616	-0.340887
C	5.304419	-4.847548	-1.830001
H	3.727094	-5.577298	-3.100032
H	6.717573	-3.862677	-0.558449
O	6.105263	-5.935175	-1.910753
H	5.726830	-6.590821	-2.502132

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	1.452594
N1	C8	1.330067
N1	H2	1.005467
C3	C4	1.522832
C3	H6	1.090169
C3	H5	1.088251
C4	O19	1.348545
C4	O7	1.195330
C8	C9	1.525187
C8	O10	1.237919
C9	N11	1.451949
C9	H12	1.091983
C9	H13	1.089334
N11	C15	1.370888
N11	H14	1.008843
C15	C16	1.532756
C15	O17	1.210081
C16	C25	1.541620
C16	N21	1.498475
C16	H18	1.089001
O19	H20	0.967167
N21	H24	1.067860
N21	H22	1.025170
N21	H23	1.016398
C25	C28	1.508896
C25	H27	1.091225
C25	H26	1.090020
C28	C30	1.398592
C28	C29	1.392627
C29	C31	1.389592
C29	H32	1.085698
C30	C33	1.382220
C30	H34	1.085882
C31	C35	1.391874
C31	H36	1.084848
C33	C35	1.396417
C33	H37	1.082685
C35	O38	1.353072
O38	H39	0.960631

Total SCF energy

	Value	Units
Total Energy	-1047.12583745	Eh
Nuclear Repulsion	1742.54203324	Eh
Electronic Energy	-2789.66787069	Eh
One Electron Energy	-4868.64928149	Eh
Two Electron Energy	2078.98141080	Eh
Potential Energy	-2089.09036967	Eh
Kinetic Energy	1041.96453222	Eh
Virial Ratio	2.00495344
Dispersion correction	-0.084186506	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.94753	0.17463	-2.77290
y	-0.95376	0.89324	-0.06052
z	5.22621	-3.39532	1.83089
μ [Debye]			8.44733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12583745	Eh
Final Single Point Energy	-1047.21428727
Nuclear Repulsion	1742.54203324	Eh
Zero point vibrational energy	0.32408513	Eh
Dispersion correction	-0.084186506	Eh


Total enthalpy	-1046.8674906	Eh
Final Gibbs free energy	-1046.93144607	Eh

Report data

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