/YGG YGG-H_tc_043_OptFreq

Title:	/YGG YGG-H_tc_043_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303862
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_043_OptFreq
N	-0.870127	2.021504	2.950664
H	-0.661478	1.993694	3.938040
C	-1.689549	3.119691	2.466778
C	-2.176668	4.036047	3.575954
H	-1.139121	3.753721	1.767121
H	-2.584741	2.759802	1.955240
O	-2.897075	4.965720	3.367416
C	-0.337493	1.056687	2.197852
C	-0.648917	1.099404	0.691073
O	0.365610	0.163699	2.677996
N	0.007285	-0.011681	0.038456
H	-0.294222	2.039563	0.269616
H	-1.724715	1.040403	0.524236
H	-0.449997	-0.901105	0.146147
C	1.363091	-0.018075	0.123832
C	2.067867	-1.361898	0.355962
O	2.041728	0.986761	0.171048
H	2.909565	-1.438189	-0.331881
O	-1.708092	3.690691	4.788945
H	-2.057608	4.321592	5.433227
N	2.645655	-1.147576	1.733885
H	3.046578	-2.018850	2.089757
H	3.348871	-0.409559	1.697545
H	1.876708	-0.808197	2.345489
C	1.252677	-2.652196	0.358068
H	0.847874	-2.796975	-0.646259
H	0.411377	-2.558090	1.050706
C	2.110152	-3.826224	0.771041
C	3.029171	-4.387742	-0.113186
C	2.042999	-4.334986	2.069147
C	3.860243	-5.423393	0.282476
H	3.092292	-4.024268	-1.134178
C	2.870974	-5.367364	2.481043
H	1.313041	-3.936488	2.768465
C	3.786165	-5.915984	1.585517
H	4.561984	-5.855939	-0.422727
H	2.810865	-5.770389	3.484041
O	4.568074	-6.922532	2.036885
H	5.139363	-7.249743	1.337246

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	1.453139
N1	C8	1.334652
N1	H2	1.009564
C3	C4	1.518968
C3	H5	1.092925
C3	H6	1.092044
C4	O19	1.345430
C4	O7	1.194473
C8	C9	1.539218
C8	O10	1.233823
C9	N11	1.446036
C9	H13	1.090255
C9	H12	1.089648
N11	C15	1.358506
N11	H14	1.005872
C15	C16	1.535075
C15	O17	1.213455
C16	C25	1.526240
C16	N21	1.509452
C16	H18	1.089681
O19	H20	0.967107
N21	H24	1.039479
N21	H22	1.022987
N21	H23	1.020050
C25	C28	1.511341
C25	H27	1.093796
C25	H26	1.092474
C28	C30	1.395861
C28	C29	1.393469
C29	C31	1.385569
C29	H32	1.085598
C30	C33	1.386003
C30	H34	1.086593
C31	C35	1.395009
C31	H36	1.084826
C33	C35	1.393027
C33	H37	1.082611
C35	O38	1.352129
O38	H39	0.960694

Total SCF energy

	Value	Units
Total Energy	-1047.13422495	Eh
Nuclear Repulsion	1640.34169254	Eh
Electronic Energy	-2687.47591749	Eh
One Electron Energy	-4664.69467901	Eh
Two Electron Energy	1977.21876152	Eh
Potential Energy	-2089.11389134	Eh
Kinetic Energy	1041.97966638	Eh
Virial Ratio	2.00494689
Dispersion correction	-0.082004866	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.37801	-1.60616	0.77185
y	-6.03332	5.20019	-0.83312
z	-3.99076	3.73197	-0.25879
μ [Debye]			2.96075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13422495	Eh
Final Single Point Energy	-1047.22100648
Nuclear Repulsion	1640.34169254	Eh
Zero point vibrational energy	0.32425904	Eh
Dispersion correction	-0.082004866	Eh


Total enthalpy	-1046.87375153	Eh
Final Gibbs free energy	-1046.93814027	Eh

Report data

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