/YGG YGG-H_tt_052_OptFreq

Title:	/YGG YGG-H_tt_052_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303546
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_052_OptFreq
N	-3.330691	1.390542	0.185267
H	-3.128649	2.299988	0.562059
C	-4.683457	0.873806	0.270689
C	-4.859470	-0.207130	1.331173
H	-5.360766	1.696251	0.501667
H	-4.990386	0.437246	-0.678141
O	-5.722381	-1.035488	1.285111
C	-2.320956	0.533277	-0.043815
C	-0.901409	1.093174	0.069844
O	-2.495332	-0.640787	-0.326540
N	-0.027746	-0.052335	-0.058139
H	-0.756624	1.584397	1.034905
H	-0.712327	1.823882	-0.719487
H	-0.537881	-0.927674	-0.136715
C	1.286176	-0.016710	0.037065
C	2.006288	-1.377987	0.027772
O	1.988802	0.989349	0.141945
H	1.551150	-2.076493	-0.672695
O	-3.962167	-0.103800	2.326426
H	-4.065005	-0.872369	2.910145
N	3.383246	-1.015055	-0.457086
H	4.118274	-1.542820	0.009173
H	3.491264	-1.113187	-1.465000
H	3.428738	0.007545	-0.212734
C	2.120873	-1.979401	1.439236
H	2.802774	-1.351052	2.019957
H	2.573539	-2.971963	1.353175
C	0.795583	-2.050919	2.157667
C	0.540895	-1.199328	3.226084
C	-0.207575	-2.928663	1.746493
C	-0.683946	-1.219636	3.878120
H	1.306089	-0.508054	3.562880
C	-1.439632	-2.950211	2.377935
H	-0.030502	-3.616221	0.924662
C	-1.672472	-2.097476	3.452697
H	-0.867808	-0.552218	4.713223
H	-2.222596	-3.626408	2.059436
O	-2.903986	-2.150254	4.046343
H	-2.871934	-1.729169	4.910007

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	1.450617
N1	C8	1.344227
N1	H2	1.004930
C3	C4	1.524477
C3	H5	1.090190
C3	H6	1.088608
C4	O19	1.344008
C4	O7	1.197044
C8	C9	1.530202
C8	O10	1.220150
C9	N11	1.446326
C9	H12	1.092523
C9	H13	1.092122
N11	C15	1.317848
N11	H14	1.016184
C15	C16	1.540040
C15	O17	1.231600
C16	C25	1.538525
C16	N21	1.504267
C16	H18	1.088906
O19	H20	0.970568
N21	H24	1.052373
N21	H23	1.018424
N21	H22	1.017939
C25	C28	1.509189
C25	H27	1.094300
C25	H26	1.094097
C28	C30	1.394928
C28	C29	1.389816
C29	C31	1.387732
C29	H32	1.084810
C30	C33	1.384611
C30	H34	1.086047
C31	C35	1.388802
C31	H36	1.084735
C33	C35	1.391576
C33	H37	1.082459
C35	O38	1.368148
O38	H39	0.961382

Total SCF energy

	Value	Units
Total Energy	-1047.13203305	Eh
Nuclear Repulsion	1796.20540439	Eh
Electronic Energy	-2843.33743743	Eh
One Electron Energy	-4977.39148701	Eh
Two Electron Energy	2134.05404958	Eh
Potential Energy	-2089.11054852	Eh
Kinetic Energy	1041.97851548	Eh
Virial Ratio	2.00494590
Dispersion correction	-0.084186322	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.16367	-7.66510	5.49856
y	0.22532	0.24555	0.47087
z	-2.01753	0.80308	-1.21444
μ [Debye]			14.36302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13203305	Eh
Final Single Point Energy	-1047.22263786
Nuclear Repulsion	1796.20540439	Eh
Zero point vibrational energy	0.3236903	Eh
Dispersion correction	-0.084186322	Eh


Total enthalpy	-1046.87581375	Eh
Final Gibbs free energy	-1046.93915447	Eh

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