/YGG YGG-H_tt_055_OptFreq

Title:	/YGG YGG-H_tt_055_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303543
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_055_OptFreq
N	-1.609709	1.729685	2.795103
H	-2.330884	2.186841	2.263828
C	-1.729913	1.690029	4.231132
C	-2.523479	0.490421	4.725664
H	-0.738663	1.650291	4.682526
H	-2.216696	2.598062	4.588005
O	-3.023319	-0.351056	4.025260
C	-0.676177	1.023634	2.140546
C	-0.695773	1.156692	0.610056
O	0.159640	0.338942	2.728110
N	0.001935	0.039134	0.021359
H	-0.197094	2.087253	0.337227
H	-1.720542	1.189147	0.240132
H	-0.470997	-0.849331	0.099296
C	1.350674	0.016644	0.108892
C	2.043433	-1.335391	0.395815
O	2.055113	1.004611	0.162103
H	2.999288	-1.317872	-0.126463
O	-2.593515	0.502112	6.058150
H	-3.124262	-0.250773	6.350955
N	2.361414	-1.112174	1.865628
H	2.730614	-1.945789	2.317030
H	3.040937	-0.352494	1.931301
H	1.498250	-0.766200	2.344651
C	1.367751	-2.695627	0.170496
H	2.047361	-3.460402	0.563263
H	1.341870	-2.851161	-0.909755
C	-0.020605	-2.856559	0.743800
C	-0.251420	-2.853740	2.118217
C	-1.130587	-2.900165	-0.102846
C	-1.533088	-2.776222	2.633073
H	0.575520	-2.909789	2.819332
C	-2.422051	-2.827656	0.396528
H	-0.982940	-2.949784	-1.176966
C	-2.626817	-2.708750	1.770122
H	-1.691765	-2.748794	3.703683
H	-3.279436	-2.834635	-0.264779
O	-3.892167	-2.550453	2.213258
H	-3.877673	-2.151715	3.090211

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	1.441597
N1	C8	1.341057
N1	H2	1.005653
C3	C4	1.520976
C3	H6	1.090339
C3	H5	1.089914
C4	O19	1.334377
C4	O7	1.203532
C8	C9	1.536388
C8	O10	1.229888
C9	N11	1.443016
C9	H12	1.090440
C9	H13	1.089976
N11	C15	1.351764
N11	H14	1.009509
C15	C16	1.546040
C15	O17	1.214555
C16	C25	1.535434
C16	N21	1.520292
C16	H18	1.089376
O19	H20	0.966573
N21	H24	1.046046
N21	H23	1.021361
N21	H22	1.017343
C25	C28	1.510665
C25	H26	1.095909
C25	H27	1.091697
C28	C30	1.396700
C28	C29	1.393666
C29	C31	1.383387
C29	H32	1.085603
C30	C33	1.386547
C30	H34	1.085355
C31	C35	1.394805
C31	H36	1.082653
C33	C35	1.393854
C33	H37	1.082813
C35	O38	1.350014
O38	H39	0.963457

Total SCF energy

	Value	Units
Total Energy	-1047.13298193	Eh
Nuclear Repulsion	1834.13678058	Eh
Electronic Energy	-2881.26976250	Eh
One Electron Energy	-5052.03514500	Eh
Two Electron Energy	2170.76538249	Eh
Potential Energy	-2089.14573938	Eh
Kinetic Energy	1042.01275745	Eh
Virial Ratio	2.00491378
Dispersion correction	-0.088045992	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.43533	-4.61024	1.82509
y	-1.96534	2.17791	0.21257
z	-2.22845	2.95872	0.73027
μ [Debye]			5.02571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13298193	Eh
Final Single Point Energy	-1047.22741234
Nuclear Repulsion	1834.13678058	Eh
Zero point vibrational energy	0.3251003	Eh
Dispersion correction	-0.088045992	Eh


Total enthalpy	-1046.87898328	Eh
Final Gibbs free energy	-1046.94159869	Eh

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