/YGG YGG-H_ct_073_OptFreq

Title:	/YGG YGG-H_ct_073_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303937
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_073_OptFreq
N	-1.704722	-3.246559	-0.802951
H	-2.357755	-3.230860	-0.038266
C	-1.475162	-4.501848	-1.488177
C	-0.291933	-5.282176	-0.932369
H	-2.364154	-5.126990	-1.397439
H	-1.284828	-4.330725	-2.545263
O	0.354196	-6.067579	-1.562147
C	-0.774224	-2.272198	-0.898616
C	-0.930336	-1.145929	0.122047
O	0.137709	-2.313523	-1.704570
N	0.005934	-0.047857	-0.022008
H	-0.877052	-1.583956	1.122974
H	-1.930128	-0.721866	0.022868
H	-0.394895	0.877288	-0.057053
C	1.348558	-0.007622	0.011743
C	2.190500	-1.293972	0.006028
O	1.953294	1.060792	0.024317
H	1.966172	-1.848142	-0.899687
O	-0.062212	-5.010819	0.374356
H	0.664593	-5.583586	0.655651
N	3.605230	-0.793590	-0.079835
H	4.197984	-1.246817	0.617890
H	4.012760	-0.960707	-0.996629
H	3.512236	0.237750	0.066063
C	2.032465	-2.192952	1.235947
H	1.039783	-2.641329	1.203015
H	2.091287	-1.591962	2.147682
C	3.086488	-3.275981	1.250899
C	4.011494	-3.363327	2.284986
C	3.167120	-4.203638	0.204864
C	4.990148	-4.352440	2.292562
H	3.962962	-2.665904	3.115729
C	4.130238	-5.193311	0.201226
H	2.461282	-4.161696	-0.619082
C	5.049748	-5.272848	1.251862
H	5.697218	-4.409693	3.113161
H	4.185030	-5.917985	-0.601563
O	5.966445	-6.264233	1.191336
H	6.537223	-6.248804	1.964047

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	1.448442
N1	C8	1.350688
N1	H2	1.005705
C3	C4	1.522454
C3	H5	1.090570
C3	H6	1.087631
C4	O19	1.354229
C4	O7	1.196228
C8	C9	1.527942
C8	O10	1.217740
C9	N11	1.450212
C9	H12	1.093875
C9	H13	1.090527
N11	C15	1.343651
N11	H14	1.008853
C15	C16	1.537399
C15	O17	1.227751
C16	C25	1.531614
C16	N21	1.503069
C16	H18	1.085241
O19	H20	0.967179
N21	H24	1.045752
N21	H22	1.021564
N21	H23	1.017114
C25	C28	1.511337
C25	H27	1.093577
C25	H26	1.089745
C28	C30	1.400442
C28	C29	1.390180
C29	C31	1.391462
C29	H32	1.085766
C30	C33	1.380964
C30	H34	1.085750
C31	C35	1.390597
C31	H36	1.084716
C33	C35	1.398449
C33	H37	1.082878
C35	O38	1.351607
O38	H39	0.960785

Total SCF energy

	Value	Units
Total Energy	-1047.13034383	Eh
Nuclear Repulsion	1766.15724326	Eh
Electronic Energy	-2813.28758709	Eh
One Electron Energy	-4916.16366781	Eh
Two Electron Energy	2102.87608072	Eh
Potential Energy	-2089.10916883	Eh
Kinetic Energy	1041.97882500	Eh
Virial Ratio	2.00494398
Dispersion correction	-0.084912561	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08658	-0.05450	0.03207
y	4.14265	-2.13548	2.00717
z	4.47080	-2.93049	1.54031
μ [Debye]			6.43147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13034383	Eh
Final Single Point Energy	-1047.22017167
Nuclear Repulsion	1766.15724326	Eh
Zero point vibrational energy	0.3239653	Eh
Dispersion correction	-0.084912561	Eh


Total enthalpy	-1046.87315983	Eh
Final Gibbs free energy	-1046.93719582	Eh

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