/YGG YGG-H_cc_017_OptFreq

Title:	/YGG YGG-H_cc_017_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304139
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_017_OptFreq
N	-2.561626	0.116264	-1.702228
H	-2.443343	0.336870	-2.679830
C	-3.776229	0.573758	-1.063926
C	-3.556216	1.809826	-0.199595
H	-4.510782	0.801268	-1.834450
H	-4.224041	-0.200407	-0.436067
O	-2.485521	2.157231	0.226456
C	-1.430681	-0.285581	-1.098556
C	-1.448065	-0.616839	0.396818
O	-0.387261	-0.423334	-1.736796
N	-0.391587	0.100508	1.077591
H	-1.317115	-1.694455	0.504365
H	-2.386820	-0.366594	0.878922
H	-0.620694	1.048898	1.345342
C	0.925816	-0.097340	0.872978
C	1.416159	-1.440256	0.308399
O	1.780790	0.738567	1.106180
H	0.620471	-2.095040	-0.030792
O	-4.709361	2.424530	0.053900
H	-4.540089	3.180790	0.633349
N	2.167805	-1.017212	-0.922456
H	2.726976	-1.769518	-1.318654
H	1.449927	-0.697033	-1.594421
H	2.770960	-0.230163	-0.662455
C	2.320110	-2.156320	1.307390
H	3.127764	-1.484630	1.604877
H	2.762247	-3.033129	0.824564
C	1.503543	-2.573721	2.507304
C	0.795113	-3.770635	2.502127
C	1.397002	-1.739467	3.619864
C	-0.003360	-4.134480	3.577562
H	0.876566	-4.446253	1.655662
C	0.604986	-2.088334	4.699232
H	1.946001	-0.804040	3.644542
C	-0.099918	-3.290354	4.681002
H	-0.537677	-5.078770	3.565212
H	0.529050	-1.448898	5.569595
O	-0.858612	-3.583192	5.766640
H	-1.253001	-4.453826	5.674060

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	1.446372
N1	C8	1.343479
N1	H2	1.009140
C3	C4	1.524250
C3	H6	1.092737
C3	H5	1.088594
C4	O19	1.331114
C4	O7	1.203577
C8	C9	1.531724
C8	O10	1.230874
C9	N11	1.447130
C9	H12	1.090858
C9	H13	1.084577
N11	C15	1.347799
N11	H14	1.011743
C15	C16	1.537078
C15	O17	1.218238
C16	C25	1.525732
C16	N21	1.502978
C16	H18	1.084856
O19	H20	0.967648
N21	H23	1.034118
N21	H24	1.025106
N21	H22	1.017649
C25	C28	1.510231
C25	H27	1.094258
C25	H26	1.091774
C28	C30	1.394676
C28	C29	1.390864
C29	C31	1.387985
C29	H32	1.086093
C30	C33	1.383486
C30	H34	1.084911
C31	C35	1.392642
C31	H36	1.085049
C33	C35	1.393583
C33	H37	1.082671
C35	O38	1.356459
O38	H39	0.960269

Total SCF energy

	Value	Units
Total Energy	-1047.13868781	Eh
Nuclear Repulsion	1752.56345520	Eh
Electronic Energy	-2799.70214301	Eh
One Electron Energy	-4889.21563502	Eh
Two Electron Energy	2089.51349201	Eh
Potential Energy	-2090.03415327	Eh
Kinetic Energy	1042.89546546	Eh
Virial Ratio	2.00406869
Dispersion correction	-0.083986875	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.14022	-3.55646	-0.41624
y	-6.66586	5.90357	-0.76229
z	-3.59890	0.72027	-2.87863
μ [Debye]			7.64268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13868781	Eh
Final Single Point Energy	-1047.22837126
Nuclear Repulsion	1752.5634552	Eh
Zero point vibrational energy	0.32527511	Eh
Dispersion correction	-0.083986875	Eh


Total enthalpy	-1046.87781681	Eh
Final Gibbs free energy	-1046.94417021	Eh

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