/YGG YGG-H_ct_040_OptFreq

Title:	/YGG YGG-H_ct_040_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303969
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_040_OptFreq
N	-1.652299	-1.458641	2.826596
H	-2.585669	-1.423995	2.449779
C	-1.507012	-1.742377	4.245059
C	-2.830793	-1.994182	4.938728
H	-0.880403	-2.621991	4.400144
H	-1.020168	-0.908674	4.754894
O	-2.911904	-2.290682	6.092507
C	-0.595808	-1.216656	2.052080
C	-0.877841	-0.997992	0.562404
O	0.556801	-1.205111	2.489046
N	0.015182	-0.020998	-0.026281
H	-1.897296	-0.646428	0.407219
H	-0.802772	-1.962304	0.060317
H	-0.333395	0.927868	-0.027024
C	1.373488	-0.020179	0.037059
C	2.220895	-1.306926	0.009241
O	2.015363	1.012136	0.062539
H	2.931188	-1.128604	-0.799490
O	-3.890697	-1.842327	4.117224
H	-4.691527	-2.011138	4.632453
N	3.014023	-1.222406	1.281637
H	3.680036	-1.995548	1.336447
H	3.492558	-0.320779	1.317613
H	2.326460	-1.272515	2.052579
C	1.662861	-2.720312	-0.144117
H	1.086756	-2.754683	-1.071125
H	0.999806	-2.967536	0.682795
C	2.802088	-3.714884	-0.181786
C	3.616426	-3.831030	-1.311701
C	3.100324	-4.496859	0.929959
C	4.692194	-4.697224	-1.331969
H	3.397269	-3.245040	-2.199165
C	4.181222	-5.371682	0.926425
H	2.469586	-4.445115	1.812978
C	4.981076	-5.473700	-0.207445
H	5.316893	-4.797252	-2.210550
H	4.390696	-5.981155	1.798999
O	6.046042	-6.303157	-0.289238
H	6.142313	-6.814458	0.518298

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	1.453840
N1	C8	1.332143
N1	H2	1.007160
C3	C4	1.515579
C3	H6	1.091792
C3	H5	1.091060
C4	O19	1.349565
C4	O7	1.194026
C8	C9	1.531826
C8	O10	1.232712
C9	N11	1.448640
C9	H13	1.089782
C9	H12	1.089481
N11	C15	1.359782
N11	H14	1.010868
C15	C16	1.540971
C15	O17	1.215865
C16	C25	1.527279
C16	N21	1.501728
C16	H18	1.091037
O19	H20	0.967102
N21	H24	1.034217
N21	H22	1.021923
N21	H23	1.021382
C25	C28	1.512756
C25	H26	1.091981
C25	H27	1.088368
C28	C29	1.397621
C28	C30	1.391548
C29	C31	1.381296
C29	H32	1.085821
C30	C33	1.390564
C30	H34	1.086384
C31	C35	1.396754
C31	H36	1.082663
C33	C35	1.391343
C33	H37	1.084768
C35	O38	1.352347
O38	H39	0.960631

Total SCF energy

	Value	Units
Total Energy	-1047.13348323	Eh
Nuclear Repulsion	1663.59392233	Eh
Electronic Energy	-2710.72740556	Eh
One Electron Energy	-4710.94061118	Eh
Two Electron Energy	2000.21320562	Eh
Potential Energy	-2089.11302420	Eh
Kinetic Energy	1041.97954097	Eh
Virial Ratio	2.00494630
Dispersion correction	-0.082067282	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.71038	-3.15934	-0.44896
y	-1.45758	1.65043	0.19285
z	-4.20969	3.86647	-0.34322
μ [Debye]			1.51778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13348323	Eh
Final Single Point Energy	-1047.22012026
Nuclear Repulsion	1663.59392233	Eh
Zero point vibrational energy	0.32467944	Eh
Dispersion correction	-0.082067282	Eh


Total enthalpy	-1046.87248606	Eh
Final Gibbs free energy	-1046.93701404	Eh

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