/YGG YGG-H_tt_037_OptFreq

Title:	/YGG YGG-H_tt_037_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303561
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_037_OptFreq
N	-0.012303	2.825824	1.785477
H	0.689641	3.136518	1.135054
C	-0.029148	3.402969	3.125505
C	0.670429	2.490291	4.137276
H	0.498735	4.352058	3.103013
H	-1.065718	3.571024	3.424037
O	1.731940	2.752350	4.627982
C	-0.797969	1.792136	1.446485
C	-0.674941	1.284576	0.012881
O	-1.560845	1.233843	2.227590
N	0.054810	0.021396	-0.002463
H	-0.161349	1.989686	-0.638407
H	-1.679678	1.108093	-0.365711
H	-0.463876	-0.833358	0.106611
C	1.389344	0.004679	-0.018461
C	2.078567	-1.372659	-0.073856
O	2.085476	1.013991	-0.048778
H	1.834625	-1.828664	-1.034411
O	0.024606	1.351219	4.418140
H	-0.774239	1.269852	3.860771
N	3.538562	-1.036557	-0.075629
H	4.061843	-1.479444	-0.825574
H	3.562656	0.003056	-0.162175
H	3.938818	-1.297377	0.838396
C	1.755396	-2.335077	1.089542
H	2.020244	-3.347876	0.780725
H	0.676702	-2.332442	1.255396
C	2.504292	-1.962952	2.344793
C	3.651186	-2.664716	2.711648
C	2.115954	-0.867866	3.124180
C	4.397654	-2.287704	3.822528
H	3.956071	-3.540491	2.145443
C	2.846652	-0.479821	4.229171
H	1.210914	-0.320617	2.884658
C	3.997086	-1.192000	4.582321
H	5.277869	-2.855873	4.103631
H	2.539453	0.365970	4.831513
O	4.669459	-0.769828	5.673834
H	5.418235	-1.343002	5.857778

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	1.459128
N1	C8	1.341901
N1	H2	1.006134
C3	C4	1.531689
C3	H6	1.091715
C3	H5	1.086249
C4	O19	1.339200
C4	O7	1.198446
C8	C9	1.525770
C8	O10	1.226294
C9	N11	1.458902
C9	H12	1.088638
C9	H13	1.088106
N11	C15	1.334735
N11	H14	1.005752
C15	C16	1.541154
C15	O17	1.226470
C16	C25	1.544080
C16	N21	1.498183
C16	H18	1.090924
O19	H20	0.977463
N21	H23	1.043487
N21	H24	1.031346
N21	H22	1.016066
C25	C28	1.508303
C25	H26	1.091455
C25	H27	1.091373
C28	C30	1.399094
C28	C29	1.393708
C29	C31	1.390470
C29	H32	1.086520
C30	C33	1.380400
C30	H34	1.084412
C31	C35	1.392231
C31	H36	1.084718
C33	C35	1.398361
C33	H37	1.082843
C35	O38	1.349709
O38	H39	0.960744

Total SCF energy

	Value	Units
Total Energy	-1047.12956811	Eh
Nuclear Repulsion	1793.42077065	Eh
Electronic Energy	-2840.55033876	Eh
One Electron Energy	-4970.72432004	Eh
Two Electron Energy	2130.17398128	Eh
Potential Energy	-2089.10957181	Eh
Kinetic Energy	1041.98000370	Eh
Virial Ratio	2.00494210
Dispersion correction	-0.085372464	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.19466	-0.86434	1.33032
y	-6.57343	4.39904	-2.17439
z	-10.05832	5.43480	-4.62352
μ [Debye]			13.41980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12956811	Eh
Final Single Point Energy	-1047.22065906
Nuclear Repulsion	1793.42077065	Eh
Zero point vibrational energy	0.32471362	Eh
Dispersion correction	-0.085372464	Eh


Total enthalpy	-1046.87309225	Eh
Final Gibbs free energy	-1046.93603313	Eh

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