/YGG YGG-H_tt_039_OptFreq

Title:	/YGG YGG-H_tt_039_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303559
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_039_OptFreq
N	-3.128849	0.763948	-0.271132
H	-2.898181	0.865669	-1.244734
C	-4.192048	-0.156681	0.053006
C	-3.630915	-1.571861	0.145118
H	-4.648868	0.104295	1.005904
H	-4.967593	-0.124864	-0.712544
O	-2.520220	-1.879580	-0.218139
C	-2.103659	0.851837	0.621483
C	-0.750703	1.244715	0.041695
O	-2.211574	0.543475	1.789537
N	0.023164	0.002742	-0.029094
H	-0.250754	1.938548	0.714778
H	-0.825660	1.702500	-0.946715
H	-0.485017	-0.874104	0.004775
C	1.344588	0.019771	-0.007828
C	2.093590	-1.329323	0.051794
O	2.036406	1.040986	-0.014209
H	1.744930	-2.018696	-0.715793
O	-4.507604	-2.417330	0.674585
H	-4.086108	-3.284215	0.799584
N	3.507779	-0.919646	-0.259651
H	4.179915	-1.307957	0.398132
H	3.795543	-1.155863	-1.206267
H	3.439055	0.135485	-0.164626
C	2.034431	-1.985139	1.440332
H	2.278202	-1.235290	2.197876
H	2.808288	-2.759132	1.478248
C	0.690535	-2.609161	1.725169
C	0.335660	-3.809369	1.106642
C	-0.214180	-2.007393	2.590990
C	-0.897789	-4.389161	1.332996
H	1.037471	-4.309472	0.445534
C	-1.456478	-2.578094	2.827482
H	0.030732	-1.068787	3.074565
C	-1.796513	-3.761520	2.188822
H	-1.181122	-5.317717	0.854216
H	-2.165759	-2.076548	3.476318
O	-3.035276	-4.332460	2.317828
H	-3.491156	-3.958546	3.077642

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	1.443266
N1	C8	1.362168
N1	H2	1.005712
C3	C4	1.525152
C3	H6	1.090206
C3	H5	1.088489
C4	O19	1.328058
C4	O7	1.208425
C8	C9	1.523482
C8	O10	1.212882
C9	N11	1.465052
C9	H13	1.091852
C9	H12	1.088299
N11	C15	1.321705
N11	H14	1.014029
C15	C16	1.544219
C15	O17	1.233504
C16	C25	1.536760
C16	N21	1.504913
C16	H18	1.089031
O19	H20	0.971994
N21	H24	1.061628
N21	H22	1.017463
N21	H23	1.017196
C25	C28	1.508838
C25	H27	1.095152
C25	H26	1.093422
C28	C29	1.396070
C28	C30	1.389345
C29	C31	1.381590
C29	H32	1.086142
C30	C33	1.387419
C30	H34	1.083886
C31	C35	1.390711
C31	H36	1.082462
C33	C35	1.387086
C33	H37	1.084258
C35	O38	1.370091
O38	H39	0.961746

Total SCF energy

	Value	Units
Total Energy	-1047.13336096	Eh
Nuclear Repulsion	1831.42048966	Eh
Electronic Energy	-2878.55385063	Eh
One Electron Energy	-5047.72270676	Eh
Two Electron Energy	2169.16885613	Eh
Potential Energy	-2089.12875101	Eh
Kinetic Energy	1041.99539004	Eh
Virial Ratio	2.00493090
Dispersion correction	-0.086965377	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.78722	-5.99387	3.79335
y	-0.11321	0.05704	-0.05617
z	-2.33534	0.48113	-1.85421
μ [Debye]			10.73313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13336096	Eh
Final Single Point Energy	-1047.22631213
Nuclear Repulsion	1831.42048966	Eh
Zero point vibrational energy	0.32418961	Eh
Dispersion correction	-0.086965377	Eh


Total enthalpy	-1046.87966938	Eh
Final Gibbs free energy	-1046.94246032	Eh

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