/YGG YGG-H_tt_067_OptFreq

Title:	/YGG YGG-H_tt_067_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303531
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_tt_067_OptFreq
N	-0.799439	1.935187	3.088058
H	-1.483719	2.578357	2.723390
C	-0.447982	2.044973	4.493047
C	-1.313544	3.031986	5.249509
H	-0.542821	1.076315	4.985462
H	0.589426	2.365367	4.611808
O	-1.199440	3.228790	6.422316
C	-0.237271	1.025736	2.292965
C	-0.705173	1.047388	0.823836
O	0.600452	0.216507	2.699835
N	-0.083672	-0.040689	0.107509
H	-0.428303	2.002658	0.377663
H	-1.789116	0.946284	0.772899
H	-0.539247	-0.939059	0.136376
C	1.265999	-0.025168	0.066666
C	2.035693	-1.344247	0.273256
O	1.932308	0.993012	0.040429
H	2.742509	-1.467736	-0.546494
O	-2.208541	3.660841	4.459598
H	-2.709903	4.275332	5.012832
N	2.841328	-0.973267	1.499555
H	3.428383	-1.734702	1.833042
H	3.405463	-0.150521	1.273300
H	2.160722	-0.673480	2.224619
C	1.263593	-2.625281	0.563510
H	0.709718	-2.499370	1.498129
H	1.988951	-3.429805	0.728404
C	0.303772	-3.006076	-0.541360
C	0.702639	-3.053772	-1.874549
C	-1.021023	-3.319383	-0.235736
C	-0.193612	-3.389978	-2.877074
H	1.728640	-2.836463	-2.152884
C	-1.927881	-3.658029	-1.225564
H	-1.350494	-3.311012	0.799167
C	-1.516189	-3.690654	-2.556016
H	0.135733	-3.422009	-3.910138
H	-2.954075	-3.906754	-0.986583
O	-2.442784	-4.021242	-3.484627
H	-2.053175	-4.034699	-4.362555

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	1.452436
N1	C8	1.332406
N1	H2	1.007417
C3	C4	1.515133
C3	H6	1.092233
C3	H5	1.090764
C4	O19	1.349236
C4	O7	1.194666
C8	C9	1.541993
C8	O10	1.233764
C9	N11	1.443364
C9	H12	1.090077
C9	H13	1.089839
N11	C15	1.350378
N11	H14	1.007696
C15	C16	1.541129
C15	O17	1.217106
C16	C25	1.523625
C16	N21	1.513434
C16	H18	1.089417
O19	H20	0.966970
N21	H24	1.038660
N21	H23	1.022913
N21	H22	1.017659
C25	C28	1.512283
C25	H27	1.095716
C25	H26	1.093684
C28	C30	1.395224
C28	C29	1.392395
C29	C31	1.386130
C29	H32	1.085068
C30	C33	1.384497
C30	H34	1.086115
C31	C35	1.393806
C31	H36	1.084765
C33	C35	1.393075
C33	H37	1.082613
C35	O38	1.352843
O38	H39	0.960590

Total SCF energy

	Value	Units
Total Energy	-1047.13251406	Eh
Nuclear Repulsion	1687.73419562	Eh
Electronic Energy	-2734.86670968	Eh
One Electron Energy	-4759.86263589	Eh
Two Electron Energy	2024.99592622	Eh
Potential Energy	-2089.11705351	Eh
Kinetic Energy	1041.98453945	Eh
Virial Ratio	2.00494055
Dispersion correction	-0.082353319	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.33965	-3.53687	1.80278
y	-6.08681	5.43708	-0.64973
z	-2.72737	2.32105	-0.40633
μ [Debye]			4.97911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13251406	Eh
Final Single Point Energy	-1047.22043859
Nuclear Repulsion	1687.73419562	Eh
Zero point vibrational energy	0.32411733	Eh
Dispersion correction	-0.082353319	Eh


Total enthalpy	-1046.87289897	Eh
Final Gibbs free energy	-1046.93703003	Eh

Report data

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