/YGG YGG-H_ct_078_OptFreq

Title:	/YGG YGG-H_ct_078_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303932
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_ct_078_OptFreq
N	-3.221087	-1.473807	0.634884
H	-3.025235	-2.415957	0.338645
C	-4.405122	-1.275369	1.458938
C	-4.209241	-2.049939	2.749875
H	-4.503331	-0.217404	1.682116
H	-5.290700	-1.633483	0.933500
O	-4.088806	-1.559217	3.843422
C	-2.220097	-0.565128	0.617489
C	-0.924772	-1.053397	-0.041926
O	-2.300869	0.561645	1.061281
N	0.012214	0.049644	0.008421
H	-1.130827	-1.351907	-1.074074
H	-0.558957	-1.914904	0.516824
H	-0.424501	0.955414	0.154617
C	1.336323	0.025874	0.025761
C	2.095484	-1.317491	0.074958
O	2.045832	1.032029	0.033409
H	1.621596	-2.119675	-0.487569
O	-4.102678	-3.362612	2.499171
H	-3.800561	-3.809814	3.305182
N	3.404740	-0.956936	-0.575350
H	3.410122	-1.112502	-1.581643
H	3.444114	0.080344	-0.392929
H	4.196826	-1.440824	-0.157653
C	2.395851	-1.727852	1.528120
H	2.890190	-0.882456	2.016008
H	3.108161	-2.558304	1.500292
C	1.181389	-2.146292	2.318838
C	0.414841	-1.211078	3.009686
C	0.809685	-3.489028	2.378747
C	-0.699004	-1.599217	3.739290
H	0.686382	-0.160966	2.989427
C	-0.292129	-3.894569	3.113388
H	1.401866	-4.238716	1.862920
C	-1.043524	-2.948437	3.807742
H	-1.287767	-0.860513	4.270830
H	-0.565556	-4.940088	3.182018
O	-2.089046	-3.396545	4.549193
H	-2.624177	-2.649114	4.851674

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	1.456153
N1	C8	1.352029
N1	H2	1.006858
C3	C4	1.518172
C3	H6	1.090220
C3	H5	1.085699
C4	O19	1.340641
C4	O7	1.204640
C8	C9	1.533330
C8	O10	1.213710
C9	N11	1.448163
C9	H12	1.094028
C9	H13	1.090053
N11	C15	1.324436
N11	H14	1.016126
C15	C16	1.543818
C15	O17	1.231182
C16	C25	1.539577
C16	N21	1.505673
C16	H18	1.088350
O19	H20	0.970009
N21	H23	1.053934
N21	H22	1.018261
N21	H24	1.017850
C25	C28	1.508392
C25	H27	1.094445
C25	H26	1.094121
C28	C30	1.394522
C28	C29	1.392656
C29	C31	1.386948
C29	H32	1.084841
C30	C33	1.384975
C30	H34	1.085720
C31	C35	1.394193
C31	H36	1.083910
C33	C35	1.393516
C33	H37	1.082858
C35	O38	1.357817
O38	H39	0.967736

Total SCF energy

	Value	Units
Total Energy	-1047.12588386	Eh
Nuclear Repulsion	1816.45358205	Eh
Electronic Energy	-2863.57946591	Eh
One Electron Energy	-5016.53317660	Eh
Two Electron Energy	2152.95371069	Eh
Potential Energy	-2089.10236555	Eh
Kinetic Energy	1041.97648169	Eh
Virial Ratio	2.00494196
Dispersion correction	-0.087482969	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.01373	-6.91760	4.09613
y	-3.56622	2.23934	-1.32688
z	-6.86852	3.33736	-3.53116
μ [Debye]			14.15395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12588386	Eh
Final Single Point Energy	-1047.22051618
Nuclear Repulsion	1816.45358205	Eh
Zero point vibrational energy	0.32469375	Eh
Dispersion correction	-0.087482969	Eh


Total enthalpy	-1046.87252792	Eh
Final Gibbs free energy	-1046.93477485	Eh

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