/YGG YGG-H_tt_060_OptFreq

Title:	/YGG YGG-H_tt_060_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303538
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_060_OptFreq
N	-1.586468	1.818322	2.848366
H	-2.133715	2.511544	2.363761
C	-1.603920	1.833110	4.300513
C	-2.593418	2.825831	4.875611
H	-1.861215	0.846546	4.688066
H	-0.619219	2.087147	4.699016
O	-2.782522	2.947079	6.049090
C	-0.858539	0.935702	2.166461
C	-0.933771	1.049057	0.634560
O	-0.172309	0.076012	2.727206
N	-0.146907	-0.001097	0.033215
H	-0.553308	2.022682	0.327042
H	-1.970147	0.963450	0.307431
H	-0.559720	-0.920966	0.067435
C	1.193299	0.064641	0.213416
C	1.958761	-1.254340	0.426100
O	1.809774	1.094557	0.394571
H	2.956737	-1.104588	0.015999
O	-3.220952	3.552707	3.928162
H	-3.821325	4.165121	4.374843
N	2.104284	-1.213535	1.936343
H	2.467850	-2.082833	2.319000
H	2.731033	-0.445245	2.179780
H	1.174926	-0.966459	2.355671
C	1.416887	-2.603938	-0.054830
H	2.180301	-3.353812	0.177515
H	1.383135	-2.547683	-1.144818
C	0.075288	-3.058009	0.476733
C	-0.077556	-3.528086	1.779124
C	-1.054998	-3.041736	-0.345043
C	-1.314527	-3.919554	2.267967
H	0.782199	-3.634308	2.434037
C	-2.298344	-3.427787	0.125497
H	-0.960341	-2.727504	-1.380038
C	-2.435873	-3.859646	1.443437
H	-1.405149	-4.286998	3.284511
H	-3.168747	-3.419903	-0.518395
O	-3.673578	-4.219154	1.852886
H	-3.651882	-4.549807	2.754602

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	1.452327
N1	C8	1.331876
N1	H2	1.007412
C3	C4	1.515038
C3	H6	1.092234
C3	H5	1.090737
C4	O19	1.349002
C4	O7	1.194786
C8	C9	1.537930
C8	O10	1.234671
C9	N11	1.443466
C9	H13	1.090145
C9	H12	1.089617
N11	C15	1.353863
N11	H14	1.008833
C15	C16	1.539765
C15	O17	1.213913
C16	C25	1.531775
C16	N21	1.517787
C16	H18	1.089295
O19	H20	0.966966
N21	H24	1.049090
N21	H23	1.020953
N21	H22	1.016998
C25	C28	1.512821
C25	H26	1.095032
C25	H27	1.091960
C28	C30	1.397543
C28	C29	1.393038
C29	C31	1.386475
C29	H32	1.085989
C30	C33	1.384324
C30	H34	1.085779
C31	C35	1.393146
C31	H36	1.084707
C33	C35	1.393694
C33	H37	1.082710
C35	O38	1.352334
O38	H39	0.960674

Total SCF energy

	Value	Units
Total Energy	-1047.13021661	Eh
Nuclear Repulsion	1744.39642925	Eh
Electronic Energy	-2791.52664586	Eh
One Electron Energy	-4872.53926838	Eh
Two Electron Energy	2081.01262252	Eh
Potential Energy	-2089.11828601	Eh
Kinetic Energy	1041.98806940	Eh
Virial Ratio	2.00493494
Dispersion correction	-0.083650340	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.63552	-4.94401	1.69152
y	-6.57434	5.55834	-1.01600
z	-4.12543	3.71068	-0.41475
μ [Debye]			5.12505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13021661	Eh
Final Single Point Energy	-1047.21969899
Nuclear Repulsion	1744.39642925	Eh
Zero point vibrational energy	0.32407306	Eh
Dispersion correction	-0.083650340	Eh


Total enthalpy	-1046.8722299	Eh
Final Gibbs free energy	-1046.936254	Eh

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