/YGG YGG-H_ct_044_OptFreq

Title:	/YGG YGG-H_ct_044_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303966
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_044_OptFreq
N	-0.304677	-1.059174	-2.600865
H	-0.301394	-0.061622	-2.485391
C	0.010717	-1.626871	-3.881835
C	1.478958	-1.977158	-4.036940
H	-0.562385	-2.542102	-4.036047
H	-0.254654	-0.933684	-4.681535
O	2.356328	-1.726581	-3.236130
C	-0.522235	-1.865630	-1.526334
C	-0.805406	-1.154080	-0.201836
O	-0.477537	-3.076043	-1.596816
N	0.026234	0.024239	-0.005634
H	-0.677483	-1.880497	0.598535
H	-1.847269	-0.832822	-0.193968
H	-0.407537	0.928224	0.100657
C	1.369451	0.038238	0.029883
C	2.135304	-1.296140	0.042891
O	2.034759	1.062321	0.066757
H	1.608417	-2.118847	-0.434746
O	1.703418	-2.591869	-5.186346
H	2.645494	-2.795605	-5.267031
N	3.355836	-1.005151	-0.776010
H	4.139389	-1.599819	-0.516039
H	3.131007	-1.146505	-1.776455
H	3.583941	-0.015648	-0.600700
C	2.537983	-1.670646	1.475805
H	3.077582	-0.830688	1.920795
H	3.222077	-2.523481	1.425778
C	1.330197	-2.028900	2.304080
C	0.776533	-3.307655	2.227602
C	0.708530	-1.080381	3.107593
C	-0.373135	-3.631888	2.924210
H	1.247576	-4.066039	1.610103
C	-0.446222	-1.389929	3.813084
H	1.128056	-0.082903	3.191031
C	-0.990877	-2.668829	3.722179
H	-0.802427	-4.624147	2.870373
H	-0.915203	-0.642156	4.444018
O	-2.112469	-3.039965	4.384487
H	-2.426030	-2.324652	4.943547

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	1.436188
N1	C8	1.360999
N1	H2	1.004219
C3	C4	1.517396
C3	H6	1.091077
C3	H5	1.090814
C4	O19	1.322644
C4	O7	1.214028
C8	C9	1.529962
C8	O10	1.213287
C9	N11	1.455526
C9	H13	1.090297
C9	H12	1.088412
N11	C15	1.343759
N11	H14	1.008288
C15	C16	1.538592
C15	O17	1.221778
C16	C25	1.534812
C16	N21	1.498323
C16	H18	1.087471
O19	H20	0.967226
N21	H23	1.035094
N21	H24	1.030476
N21	H22	1.017433
C25	C28	1.507691
C25	H27	1.094447
C25	H26	1.093029
C28	C29	1.395567
C28	C30	1.389889
C29	C31	1.382797
C29	H32	1.085510
C30	C33	1.388161
C30	H34	1.085323
C31	C35	1.394935
C31	H36	1.082482
C33	C35	1.393018
C33	H37	1.084982
C35	O38	1.354386
O38	H39	0.960490

Total SCF energy

	Value	Units
Total Energy	-1047.14396527	Eh
Nuclear Repulsion	1777.78510252	Eh
Electronic Energy	-2824.92906779	Eh
One Electron Energy	-4939.31316992	Eh
Two Electron Energy	2114.38410213	Eh
Potential Energy	-2089.15379196	Eh
Kinetic Energy	1042.00982669	Eh
Virial Ratio	2.00492715
Dispersion correction	-0.086392566	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.14946	-1.52218	1.62728
y	1.62837	-0.31515	1.31322
z	1.81555	-3.39017	-1.57463
μ [Debye]			6.65350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14396527	Eh
Final Single Point Energy	-1047.23575897
Nuclear Repulsion	1777.78510252	Eh
Zero point vibrational energy	0.32449337	Eh
Dispersion correction	-0.086392566	Eh


Total enthalpy	-1046.88788517	Eh
Final Gibbs free energy	-1046.95146703	Eh

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