/YGG YGG-H_cc_135_OptFreq

Title:	/YGG YGG-H_cc_135_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304027
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_cc_135_OptFreq
N	-1.549240	-1.945228	2.729554
H	-1.250196	-2.202306	3.658497
C	-2.719559	-2.609198	2.210922
C	-2.362182	-3.885204	1.438324
H	-3.377045	-2.850668	3.047665
H	-3.289203	-1.952528	1.548081
O	-1.236781	-4.157039	1.129019
C	-0.574625	-1.376420	1.989925
C	-0.877471	-1.062407	0.521789
O	0.516051	-1.107668	2.481868
N	0.015665	-0.064950	-0.023937
H	-1.890728	-0.674558	0.420899
H	-0.841020	-1.995080	-0.039365
H	-0.333749	0.882794	-0.006017
C	1.373422	-0.065552	0.038691
C	2.214028	-1.356593	0.026059
O	2.017113	0.965573	0.057501
H	2.941493	-1.179495	-0.767157
O	-3.387680	-4.667405	1.091437
H	-4.230458	-4.343299	1.427066
N	2.989137	-1.275960	1.311566
H	3.633790	-2.066177	1.381569
H	3.489945	-0.386617	1.344361
H	2.298452	-1.296768	2.078749
C	1.650717	-2.765883	-0.143011
H	1.121157	-2.799932	-1.097724
H	0.940324	-3.020016	0.640177
C	2.784078	-3.767925	-0.119550
C	3.704552	-3.841700	-1.168863
C	2.964898	-4.604675	0.977257
C	4.772474	-4.717237	-1.124222
H	3.576669	-3.215851	-2.047008
C	4.035565	-5.489881	1.038003
H	2.245827	-4.588368	1.790721
C	4.943840	-5.546936	-0.014207
H	5.479492	-4.784183	-1.941424
H	4.153472	-6.142762	1.896343
O	6.008702	-6.382359	-0.027608
H	6.016508	-6.933336	0.759146

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	1.442041
N1	C8	1.349247
N1	H2	1.009184
C3	C4	1.533890
C3	H6	1.093192
C3	H5	1.091208
C4	O19	1.335595
C4	O7	1.198370
C8	C9	1.531582
C8	O10	1.226299
C9	N11	1.445832
C9	H12	1.089631
C9	H13	1.089083
N11	C15	1.359201
N11	H14	1.010262
C15	C16	1.540638
C15	O17	1.215693
C16	C25	1.527089
C16	N21	1.503271
C16	H18	1.090762
O19	H20	0.963310
N21	H24	1.032496
N21	H22	1.022214
N21	H23	1.021183
C25	C28	1.512992
C25	H26	1.092277
C25	H27	1.087486
C28	C29	1.397774
C28	C30	1.391342
C29	C31	1.381671
C29	H32	1.085900
C30	C33	1.390542
C30	H34	1.085842
C31	C35	1.396388
C31	H36	1.082670
C33	C35	1.391174
C33	H37	1.084852
C35	O38	1.353530
O38	H39	0.960530

Total SCF energy

	Value	Units
Total Energy	-1047.12547332	Eh
Nuclear Repulsion	1739.73339292	Eh
Electronic Energy	-2786.85886624	Eh
One Electron Energy	-4863.46423580	Eh
Two Electron Energy	2076.60536956	Eh
Potential Energy	-2089.11062161	Eh
Kinetic Energy	1041.98514830	Eh
Virial Ratio	2.00493320
Dispersion correction	-0.085165691	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.56063	-0.31287	-1.87350
y	1.11704	-0.45053	0.66651
z	1.03615	0.61599	1.65214
μ [Debye]			6.57132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12547332	Eh
Final Single Point Energy	-1047.21538632
Nuclear Repulsion	1739.73339292	Eh
Zero point vibrational energy	0.32496873	Eh
Dispersion correction	-0.085165691	Eh


Total enthalpy	-1046.86763998	Eh
Final Gibbs free energy	-1046.93142488	Eh

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