/YGG YGG-H_tc_050_OptFreq

Title:	/YGG YGG-H_tc_050_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303630
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_tc_050_OptFreq
N	-3.292151	1.510468	0.443863
H	-4.211588	1.096733	0.482630
C	-3.073257	2.700995	1.248647
C	-2.688453	2.342720	2.680396
H	-2.290173	3.328947	0.828371
H	-3.995334	3.282326	1.259271
O	-1.725475	2.780999	3.251784
C	-2.317633	0.615864	0.154448
C	-0.874397	1.125329	0.187632
O	-2.547334	-0.539440	-0.156483
N	-0.037244	-0.040646	0.008559
H	-0.635199	1.616728	1.132986
H	-0.722385	1.848804	-0.616949
H	-0.554373	-0.912961	0.002888
C	1.282017	-0.010054	0.014276
C	1.998811	-1.365816	0.116171
O	1.993454	0.993113	-0.016904
H	1.473313	-2.161492	-0.409760
O	-3.530512	1.439866	3.192285
H	-3.182893	1.107434	4.035435
N	3.312851	-1.097524	-0.565686
H	4.088023	-1.605518	-0.144331
H	3.291324	-1.290641	-1.565733
H	3.416077	-0.062657	-0.428102
C	2.274286	-1.727858	1.590642
H	3.083524	-1.083373	1.947362
H	2.624020	-2.762371	1.637101
C	1.067949	-1.517596	2.471912
C	0.915568	-0.308967	3.150288
C	0.061153	-2.471170	2.569190
C	-0.214434	-0.048518	3.904153
H	1.690173	0.448218	3.087069
C	-1.083201	-2.222380	3.315996
H	0.159697	-3.425416	2.061317
C	-1.217919	-1.009165	3.982056
H	-0.331932	0.891206	4.427868
H	-1.863507	-2.972909	3.381363
O	-2.317815	-0.699049	4.731402
H	-2.916550	-1.449637	4.773030

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	1.453598
N1	C8	1.354165
N1	H2	1.008982
C3	C4	1.525235
C3	H6	1.090085
C3	H5	1.088199
C4	O19	1.336503
C4	O7	1.202456
C8	C9	1.530877
C8	O10	1.218264
C9	N11	1.446510
C9	H13	1.092646
C9	H12	1.091963
N11	C15	1.319628
N11	H14	1.014095
C15	C16	1.536967
C15	O17	1.230227
C16	C25	1.543057
C16	N21	1.504530
C16	H18	1.088968
O19	H20	0.970697
N21	H24	1.049064
N21	H23	1.018750
N21	H22	1.018081
C25	C28	1.508674
C25	H26	1.094293
C25	H27	1.093019
C28	C29	1.394345
C28	C30	1.390110
C29	C31	1.383131
C29	H32	1.085052
C30	C33	1.388943
C30	H34	1.085464
C31	C35	1.391364
C31	H36	1.082203
C33	C35	1.390567
C33	H37	1.084640
C35	O38	1.366551
O38	H39	0.961040

Total SCF energy

	Value	Units
Total Energy	-1047.12820638	Eh
Nuclear Repulsion	1824.30636220	Eh
Electronic Energy	-2871.43456857	Eh
One Electron Energy	-5033.13444460	Eh
Two Electron Energy	2161.69987603	Eh
Potential Energy	-2089.10719919	Eh
Kinetic Energy	1041.97899281	Eh
Virial Ratio	2.00494176
Dispersion correction	-0.086568105	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.23397	-5.98159	3.25237
y	-4.81617	2.58815	-2.22802
z	-4.50786	2.07709	-2.43077
μ [Debye]			11.77230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12820638	Eh
Final Single Point Energy	-1047.22126428
Nuclear Repulsion	1824.3063622	Eh
Zero point vibrational energy	0.3241883	Eh
Dispersion correction	-0.086568105	Eh


Total enthalpy	-1046.87377638	Eh
Final Gibbs free energy	-1046.93682601	Eh

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