/YGG YGG-H_tc_009_OptFreq

Title:	/YGG YGG-H_tc_009_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303896
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_009_OptFreq
N	-1.464694	1.184031	2.427093
H	-2.153570	1.560221	3.058908
C	-0.360363	0.465138	3.006468
C	1.006011	1.113701	2.917757
H	-0.560612	0.353392	4.074943
H	-0.257771	-0.544215	2.617175
O	2.035971	0.470118	2.990249
C	-1.687291	1.596876	1.139610
C	-0.699762	1.293197	0.010941
O	-2.662615	2.258842	0.866818
N	0.048822	0.046962	0.080674
H	0.024864	2.106946	-0.021762
H	-1.287324	1.331864	-0.905168
H	-0.455917	-0.819012	0.158521
C	1.385765	0.019641	0.024419
C	2.106440	-1.343327	0.063271
O	2.104355	1.005666	-0.029341
H	2.628124	-1.415230	-0.893470
O	0.979552	2.426479	2.779251
H	1.887836	2.756116	2.722783
N	3.180527	-1.101638	1.090055
H	3.838402	-1.874209	1.160660
H	3.662996	-0.240477	0.812141
H	2.756126	-0.881256	2.010111
C	1.352039	-2.655169	0.292561
H	2.090404	-3.462968	0.254221
H	0.723636	-2.804447	-0.588691
C	0.513381	-2.780222	1.543171
C	-0.876294	-2.827409	1.458367
C	1.091737	-2.900728	2.808825
C	-1.670557	-2.937591	2.591238
H	-1.361452	-2.803162	0.485986
C	0.317991	-3.010544	3.949546
H	2.170681	-2.943788	2.921138
C	-1.073113	-3.018098	3.846359
H	-2.750372	-2.973140	2.495663
H	0.771468	-3.108556	4.927716
O	-1.777434	-3.111201	4.996805
H	-2.718289	-3.188767	4.817028

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	1.439455
N1	C8	1.370257
N1	H2	1.007601
C3	C4	1.515085
C3	H5	1.092806
C3	H6	1.086677
C4	O19	1.320330
C4	O7	1.216664
C8	C9	1.530140
C8	O10	1.209906
C9	N11	1.455453
C9	H12	1.090110
C9	H13	1.089027
N11	C15	1.338405
N11	H14	1.005352
C15	C16	1.542259
C15	O17	1.221273
C16	C25	1.530563
C16	N21	1.505444
C16	H18	1.092098
O19	H20	0.967899
N21	H24	1.036912
N21	H23	1.025481
N21	H22	1.017178
C25	C28	1.510964
C25	H26	1.095076
C25	H27	1.092602
C28	C30	1.396745
C28	C29	1.393060
C29	C31	1.387945
C29	H32	1.086964
C30	C33	1.382746
C30	H34	1.085628
C31	C35	1.392390
C31	H36	1.084619
C33	C35	1.394946
C33	H37	1.082619
C35	O38	1.352132
O38	H39	0.961012

Total SCF energy

	Value	Units
Total Energy	-1047.11957138	Eh
Nuclear Repulsion	1856.02591791	Eh
Electronic Energy	-2903.14548929	Eh
One Electron Energy	-5094.82499235	Eh
Two Electron Energy	2191.67950306	Eh
Potential Energy	-2089.11348341	Eh
Kinetic Energy	1041.99391203	Eh
Virial Ratio	2.00491909
Dispersion correction	-0.090354312	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.94458	-2.37449	2.57009
y	-7.84954	5.78709	-2.06245
z	-3.10376	2.63928	-0.46448
μ [Debye]			8.45882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11957138	Eh
Final Single Point Energy	-1047.21489438
Nuclear Repulsion	1856.02591791	Eh
Zero point vibrational energy	0.32489669	Eh
Dispersion correction	-0.090354312	Eh


Total enthalpy	-1046.86715957	Eh
Final Gibbs free energy	-1046.93013345	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License