/YGG YGG-H_tt_000_OptFreq

Title:	/YGG YGG-H_tt_000_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303598
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_000_OptFreq
N	0.486831	2.224098	2.055960
H	1.203505	2.382123	1.363024
C	0.928981	2.062279	3.434675
C	1.296851	0.587797	3.599066
H	1.812245	2.672850	3.601797
H	0.138401	2.364048	4.120158
O	2.392886	0.158709	3.296087
C	-0.630388	1.578569	1.641805
C	-0.683931	1.288495	0.143703
O	-1.462404	1.120252	2.410421
N	0.039085	0.027147	-0.043287
H	-0.210229	2.063024	-0.456597
H	-1.716622	1.154697	-0.166490
H	-0.461781	-0.819873	0.167239
C	1.378676	-0.005604	-0.019294
C	2.091048	-1.369135	0.001786
O	2.094178	0.987753	-0.019242
H	2.618385	-1.425043	-0.953473
O	0.332014	-0.228882	3.981607
H	-0.529421	0.219453	3.906119
N	3.157859	-1.178058	1.044844
H	3.823443	-1.947513	1.056563
H	3.640206	-0.299949	0.829977
H	2.759664	-1.040409	1.998029
C	1.306190	-2.668160	0.201623
H	2.001329	-3.492720	0.016145
H	0.577419	-2.722951	-0.610905
C	0.628157	-2.867833	1.537031
C	-0.750574	-2.741431	1.674892
C	1.359913	-3.266697	2.658998
C	-1.380772	-2.959114	2.891383
H	-1.370934	-2.517526	0.810530
C	0.751081	-3.490912	3.877770
H	2.427677	-3.451171	2.579108
C	-0.627510	-3.326211	4.001938
H	-2.457936	-2.858653	2.969693
H	1.321918	-3.804107	4.742387
O	-1.170258	-3.548889	5.220831
H	-2.126869	-3.468240	5.186033

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	1.456893
N1	C8	1.355142
N1	H2	1.009333
C3	C4	1.528545
C3	H6	1.089022
C3	H5	1.086684
C4	O19	1.320686
C4	O7	1.215403
C8	C9	1.526866
C8	O10	1.221915
C9	N11	1.465850
C9	H12	1.088416
C9	H13	1.086541
N11	C15	1.340206
N11	H14	1.006296
C15	C16	1.538550
C15	O17	1.224215
C16	C25	1.530818
C16	N21	1.504183
C16	H18	1.092579
O19	H20	0.974050
N21	H24	1.042146
N21	H23	1.024647
N21	H22	1.017448
C25	C28	1.510931
C25	H26	1.094312
C25	H27	1.092845
C28	C30	1.397630
C28	C29	1.391360
C29	C31	1.387222
C29	H32	1.087245
C30	C33	1.380708
C30	H34	1.086523
C31	C35	1.391221
C31	H36	1.084669
C33	C35	1.393936
C33	H37	1.082362
C35	O38	1.352724
O38	H39	0.960635

Total SCF energy

	Value	Units
Total Energy	-1047.12795570	Eh
Nuclear Repulsion	1885.80917753	Eh
Electronic Energy	-2932.93713323	Eh
One Electron Energy	-5154.70970757	Eh
Two Electron Energy	2221.77257433	Eh
Potential Energy	-2089.12656459	Eh
Kinetic Energy	1041.99860888	Eh
Virial Ratio	2.00492260
Dispersion correction	-0.089844113	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.03321	-1.70507	1.32814
y	-2.63057	2.46810	-0.16247
z	-6.08254	4.25160	-1.83095
μ [Debye]			5.76419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1279557	Eh
Final Single Point Energy	-1047.22438402
Nuclear Repulsion	1885.80917753	Eh
Zero point vibrational energy	0.32561026	Eh
Dispersion correction	-0.089844113	Eh


Total enthalpy	-1046.87610526	Eh
Final Gibbs free energy	-1046.93779169	Eh

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