/YGG YGG-H_ct_041_OptFreq

Title:	/YGG YGG-H_ct_041_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303968
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_041_OptFreq
N	-1.618396	-0.671641	-2.086449
H	-0.755292	-0.175151	-2.236978
C	-2.495933	-0.919897	-3.228388
C	-2.389821	-2.337661	-3.804340
H	-3.528645	-0.742690	-2.918737
H	-2.238424	-0.223460	-4.021061
O	-2.174189	-2.539974	-4.963974
C	-1.884357	-1.167928	-0.874869
C	-0.974636	-0.794364	0.291899
O	-2.823587	-1.916625	-0.629245
N	0.096608	0.155133	0.047438
H	-0.594040	-1.736587	0.684074
H	-1.635998	-0.400111	1.065607
H	-0.139728	1.127110	0.194713
C	1.436921	-0.045133	0.163309
C	2.063901	-1.440602	-0.071274
O	2.209098	0.852264	0.423091
H	3.103697	-1.204412	-0.291257
O	-2.550944	-3.334682	-2.926265
H	-2.838712	-2.984103	-2.060882
N	2.135459	-2.149745	1.272219
H	2.719961	-2.984907	1.199779
H	2.550728	-1.529517	1.972653
H	1.217877	-2.445671	1.607715
C	1.515962	-2.361578	-1.146493
H	0.495476	-2.681654	-0.923896
H	2.128672	-3.271988	-1.148581
C	1.559117	-1.726531	-2.524790
C	0.869411	-2.357096	-3.564690
C	2.265752	-0.563562	-2.810768
C	0.882220	-1.847904	-4.847105
H	0.302652	-3.261705	-3.368469
C	2.281251	-0.035412	-4.097904
H	2.826095	-0.028947	-2.052599
C	1.594608	-0.678291	-5.121252
H	0.329952	-2.331707	-5.641384
H	2.837360	0.873959	-4.298925
O	1.568677	-0.222752	-6.394107
H	2.110985	0.564987	-6.484405

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	1.461413
N1	C8	1.336025
N1	H2	1.007030
C3	C4	1.533961
C3	H5	1.092602
C3	H6	1.086124
C4	O19	1.338293
C4	O7	1.196737
C8	C9	1.525939
C8	O10	1.225982
C9	N11	1.452195
C9	H13	1.091540
C9	H12	1.089238
N11	C15	1.360137
N11	H14	1.011081
C15	C16	1.547730
C15	O17	1.212050
C16	N21	1.520848
C16	C25	1.518068
C16	H18	1.088740
O19	H20	0.977038
N21	H23	1.023591
N21	H22	1.021952
N21	H24	1.020826
C25	C28	1.518173
C25	H27	1.097390
C25	H26	1.092424
C28	C29	1.398105
C28	C30	1.390544
C29	C31	1.379865
C29	H32	1.085374
C30	C33	1.391367
C30	H34	1.083798
C31	C35	1.396656
C31	H36	1.081640
C33	C35	1.389969
C33	H37	1.084722
C35	O38	1.352164
O38	H39	0.960617

Total SCF energy

	Value	Units
Total Energy	-1047.08826413	Eh
Nuclear Repulsion	1795.72778536	Eh
Electronic Energy	-2842.81604949	Eh
One Electron Energy	-4974.75978857	Eh
Two Electron Energy	2131.94373908	Eh
Potential Energy	-2089.03360641	Eh
Kinetic Energy	1041.94534227	Eh
Virial Ratio	2.00493588
Dispersion correction	-0.087824841	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.11342	-3.02433	3.08908
y	-0.84817	1.11225	0.26408
z	10.16520	-4.75232	5.41288
μ [Debye]			15.85549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.08826413	Eh
Final Single Point Energy	-1047.18063123
Nuclear Repulsion	1795.72778536	Eh
Zero point vibrational energy	0.32480123	Eh
Dispersion correction	-0.087824841	Eh


Total enthalpy	-1046.83212649	Eh
Final Gibbs free energy	-1046.89619993	Eh

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