/YGG YGG-H_tc_004_OptFreq

Title:	/YGG YGG-H_tc_004_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303901
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_004_OptFreq
N	-1.232739	1.348531	-2.365833
H	-1.879352	1.722961	-3.045230
C	0.162658	1.276410	-2.748381
C	0.662482	-0.154046	-2.910171
H	0.305082	1.775763	-3.708901
H	0.825675	1.773319	-2.039439
O	1.842143	-0.427999	-2.929904
C	-1.704127	1.519775	-1.070433
C	-0.748136	1.258179	0.094365
O	-2.840743	1.862343	-0.866884
N	0.016246	0.028112	-0.028591
H	-1.361689	1.239251	0.993643
H	-0.040807	2.084579	0.177929
H	-0.465261	-0.846424	0.119727
C	1.359161	0.013196	0.004398
C	2.024250	-1.367981	-0.055698
O	2.070182	1.005552	0.033448
H	1.449759	-2.050469	-0.681109
O	-0.259290	-1.098521	-3.018147
H	-1.132951	-0.683648	-2.928525
N	3.322015	-1.107169	-0.756649
H	4.003485	-1.848833	-0.614033
H	3.119694	-0.973633	-1.761439
H	3.672496	-0.207626	-0.401340
C	2.243775	-1.958247	1.341364
H	2.882299	-1.286565	1.920862
H	2.762739	-2.916398	1.242462
C	0.910707	-2.135612	2.027327
C	0.500383	-1.260861	3.026395
C	0.020931	-3.121887	1.597149
C	-0.767202	-1.356171	3.584597
H	1.174923	-0.487304	3.378440
C	-1.248738	-3.225412	2.137799
H	0.324311	-3.832161	0.833324
C	-1.648864	-2.337873	3.138225
H	-1.067241	-0.671997	4.371255
H	-1.937227	-3.996262	1.815243
O	-2.898925	-2.488114	3.631600
H	-3.063308	-1.860446	4.340150

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	1.448681
N1	C8	1.389098
N1	H2	1.009894
C3	C4	1.523878
C3	H5	1.091896
C3	H6	1.090463
C4	O19	1.324143
C4	O7	1.211214
C8	C9	1.529413
C8	O10	1.204442
C9	N11	1.453431
C9	H13	1.090979
C9	H12	1.088810
N11	C15	1.343403
N11	H14	1.009287
C15	C16	1.534146
C15	O17	1.221133
C16	C25	1.532445
C16	N21	1.497848
C16	H18	1.089481
O19	H20	0.971306
N21	H23	1.033619
N21	H24	1.028717
N21	H22	1.017254
C25	C28	1.509660
C25	H27	1.094147
C25	H26	1.093018
C28	C30	1.396242
C28	C29	1.389853
C29	C31	1.388325
C29	H32	1.085049
C30	C33	1.383864
C30	H34	1.086258
C31	C35	1.392952
C31	H36	1.084872
C33	C35	1.395951
C33	H37	1.082714
C35	O38	1.352274
O38	H39	0.960746

Total SCF energy

	Value	Units
Total Energy	-1047.13196950	Eh
Nuclear Repulsion	1810.00106344	Eh
Electronic Energy	-2857.13303294	Eh
One Electron Energy	-5002.74945071	Eh
Two Electron Energy	2145.61641777	Eh
Potential Energy	-2089.12463030	Eh
Kinetic Energy	1041.99266079	Eh
Virial Ratio	2.00493219
Dispersion correction	-0.087935264	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.41541	-4.79702	2.61839
y	-1.84013	1.41257	-0.42756
z	1.88875	-2.53092	-0.64217
μ [Debye]			6.93830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1319695	Eh
Final Single Point Energy	-1047.22573717
Nuclear Repulsion	1810.00106344	Eh
Zero point vibrational energy	0.32480666	Eh
Dispersion correction	-0.087935264	Eh


Total enthalpy	-1046.87790878	Eh
Final Gibbs free energy	-1046.94092059	Eh

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