/YGG YGG-H_tc_023_OptFreq

Title:	/YGG YGG-H_tc_023_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303882
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_023_OptFreq
N	-1.028029	2.275597	2.733481
H	-0.754998	2.354521	3.700485
C	-1.773393	3.366048	2.156642
C	-0.894093	4.412638	1.483315
H	-2.495175	3.011668	1.416820
H	-2.359919	3.849407	2.937314
O	0.266528	4.264083	1.217755
C	-0.384278	1.292936	2.061788
C	-0.641440	1.199629	0.549646
O	0.345484	0.492485	2.618676
N	0.004329	0.012997	0.027833
H	-0.231098	2.083756	0.063675
H	-1.708720	1.141809	0.337119
H	-0.462561	-0.868829	0.184946
C	1.336744	-0.018498	-0.015745
C	2.023085	-1.399859	-0.103671
O	2.063149	0.971138	-0.007394
H	1.798454	-1.865675	-1.062882
O	-1.605353	5.510800	1.198824
H	-1.023116	6.141843	0.754353
N	3.480619	-1.028931	-0.094476
H	3.992996	-1.359878	-0.906980
H	3.418085	0.034385	-0.086218
H	3.949527	-1.353075	0.748974
C	1.692650	-2.348389	1.056189
H	1.812886	-1.805848	1.997080
H	2.418430	-3.168249	1.037231
C	0.291725	-2.908939	0.964839
C	-0.074469	-3.747297	-0.085761
C	-0.665694	-2.594861	1.930828
C	-1.362326	-4.250985	-0.186006
H	0.653865	-4.030503	-0.840119
C	-1.955508	-3.091275	1.843548
H	-0.398904	-1.940527	2.752400
C	-2.310255	-3.921454	0.781665
H	-1.628212	-4.906343	-1.008539
H	-2.698420	-2.854589	2.594818
O	-3.585137	-4.374578	0.746466
H	-3.714704	-4.962686	-0.001904

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	1.441317
N1	C8	1.353222
N1	H2	1.007905
C3	C4	1.523774
C3	H5	1.092653
C3	H6	1.089540
C4	O19	1.338949
C4	O7	1.199847
C8	C9	1.536689
C8	O10	1.217949
C9	N11	1.448241
C9	H13	1.089769
C9	H12	1.089141
N11	C15	1.333499
N11	H14	1.010093
C15	C16	1.544977
C15	O17	1.227645
C16	C25	1.534331
C16	N21	1.504020
C16	H18	1.089738
O19	H20	0.966835
N21	H23	1.065185
N21	H24	1.018014
N21	H22	1.015982
C25	C28	1.511672
C25	H27	1.095119
C25	H26	1.092741
C28	C30	1.395862
C28	C29	1.393091
C29	C31	1.386480
C29	H32	1.086155
C30	C33	1.384798
C30	H34	1.083656
C31	C35	1.394112
C31	H36	1.084781
C33	C35	1.393786
C33	H37	1.082749
C35	O38	1.353471
O38	H39	0.960581

Total SCF energy

	Value	Units
Total Energy	-1047.13751013	Eh
Nuclear Repulsion	1728.73052367	Eh
Electronic Energy	-2775.86803380	Eh
One Electron Energy	-4842.66462704	Eh
Two Electron Energy	2066.79659325	Eh
Potential Energy	-2090.02217319	Eh
Kinetic Energy	1042.88466306	Eh
Virial Ratio	2.00407796
Dispersion correction	-0.083486428	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.05720	-1.88899	2.16821
y	-6.79614	5.63470	-1.16144
z	-3.02264	1.27982	-1.74282
μ [Debye]			7.66237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13751013	Eh
Final Single Point Energy	-1047.22280726
Nuclear Repulsion	1728.73052367	Eh
Zero point vibrational energy	0.32366174	Eh
Dispersion correction	-0.083486428	Eh


Total enthalpy	-1046.87642038	Eh
Final Gibbs free energy	-1046.94283014	Eh

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