/YGG YGG-H_tt_057_OptFreq

Title:	/YGG YGG-H_tt_057_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303541
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_057_OptFreq
N	-2.606315	1.746279	1.824870
H	-2.265958	2.687933	1.731748
C	-3.504481	1.446453	2.912852
C	-2.750152	1.064352	4.178005
H	-4.135252	2.309996	3.123847
H	-4.157499	0.617352	2.641088
O	-1.552690	1.067092	4.295961
C	-1.907246	0.747736	1.248274
C	-0.823222	1.168697	0.257202
O	-2.117822	-0.433779	1.466861
N	-0.023202	-0.009816	-0.011099
H	-0.184963	1.949736	0.670644
H	-1.287404	1.550102	-0.655526
H	-0.521456	-0.874765	0.152540
C	1.305389	0.012436	0.018464
C	2.022939	-1.355113	0.003431
O	1.995367	1.027089	0.028336
H	1.921560	-1.788366	-0.992757
O	-3.603329	0.730963	5.150295
H	-3.095198	0.497993	5.938355
N	3.459622	-0.977125	0.199339
H	3.726259	-1.154101	1.176518
H	4.101756	-1.449901	-0.429628
H	3.456268	0.060683	0.051501
C	1.573713	-2.348753	1.089215
H	0.500944	-2.517667	0.984884
H	2.055063	-3.310059	0.894827
C	1.917503	-1.854366	2.472438
C	3.118692	-2.232895	3.078747
C	1.084764	-0.965391	3.151992
C	3.498495	-1.719874	4.309721
H	3.754934	-2.976316	2.603450
C	1.448432	-0.449641	4.384476
H	0.122516	-0.687716	2.737782
C	2.663861	-0.815822	4.962329
H	4.422787	-2.022612	4.785210
H	0.774482	0.230684	4.893726
O	3.079147	-0.340354	6.159101
H	2.424027	0.258246	6.526946

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	1.442325
N1	C8	1.348424
N1	H2	1.005598
C3	C4	1.521718
C3	H5	1.089999
C3	H6	1.089815
C4	O19	1.335817
C4	O7	1.203261
C8	C9	1.527920
C8	O10	1.219877
C9	N11	1.449452
C9	H13	1.092706
C9	H12	1.090106
N11	C15	1.329106
N11	H14	1.011519
C15	C16	1.544440
C15	O17	1.227065
C16	C25	1.538847
C16	N21	1.498437
C16	H18	1.091044
O19	H20	0.966184
N21	H24	1.048290
N21	H22	1.028248
N21	H23	1.015605
C25	C28	1.508614
C25	H27	1.092517
C25	H26	1.090986
C28	C29	1.397766
C28	C30	1.394821
C29	C31	1.386628
C29	H32	1.087835
C30	C33	1.384655
C30	H34	1.083787
C31	C35	1.392775
C31	H36	1.082615
C33	C35	1.394729
C33	H37	1.084613
C35	O38	1.353069
O38	H39	0.960632

Total SCF energy

	Value	Units
Total Energy	-1047.14451999	Eh
Nuclear Repulsion	1751.89799183	Eh
Electronic Energy	-2799.04251182	Eh
One Electron Energy	-4888.60460292	Eh
Two Electron Energy	2089.56209111	Eh
Potential Energy	-2089.14289526	Eh
Kinetic Energy	1041.99837527	Eh
Virial Ratio	2.00493873
Dispersion correction	-0.083690834	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.90586	-3.36393	1.54192
y	-3.25698	2.98857	-0.26841
z	-6.66652	4.37346	-2.29306
μ [Debye]			7.05672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14451999	Eh
Final Single Point Energy	-1047.23351276
Nuclear Repulsion	1751.89799183	Eh
Zero point vibrational energy	0.32393524	Eh
Dispersion correction	-0.083690834	Eh


Total enthalpy	-1046.88651983	Eh
Final Gibbs free energy	-1046.9501866	Eh

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