/YGG YGG-H_ct_066_OptFreq

Title:	/YGG YGG-H_ct_066_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303944
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_066_OptFreq
N	-2.433123	-2.764355	0.533734
H	-2.772117	-2.783764	-0.414419
C	-2.581141	-3.963026	1.320673
C	-1.343074	-4.857145	1.195238
H	-2.718219	-3.706788	2.373116
H	-3.463385	-4.511604	0.987288
O	-0.395851	-4.584628	0.502445
C	-1.411240	-1.929080	0.823668
C	-0.960193	-1.038676	-0.328470
O	-0.833256	-1.959449	1.902783
N	-0.004444	-0.021234	0.034418
H	-1.831428	-0.552327	-0.770478
H	-0.564786	-1.695200	-1.107821
H	-0.355090	0.922810	0.092033
C	1.360874	-0.028087	-0.039278
C	2.196280	-1.319063	0.019300
O	1.993721	1.001043	-0.103115
H	3.033843	-1.044184	0.659237
O	-1.355064	-5.978174	1.911209
H	-2.162885	-6.076569	2.427813
N	1.519061	-2.474682	0.696044
H	2.205185	-3.082095	1.139575
H	0.828207	-2.165958	1.413051
H	0.982725	-3.066690	0.051399
C	2.720835	-1.732102	-1.363819
H	3.390141	-2.588649	-1.245282
H	3.324395	-0.900016	-1.726534
C	1.600953	-2.045752	-2.322143
C	1.044619	-3.323397	-2.394601
C	1.034115	-1.033564	-3.095810
C	-0.070320	-3.581243	-3.178015
H	1.493243	-4.147720	-1.847051
C	-0.072963	-1.278098	-3.893244
H	1.460311	-0.036256	-3.070956
C	-0.637061	-2.553528	-3.927507
H	-0.494423	-4.575553	-3.238859
H	-0.495373	-0.480279	-4.495362
O	-1.731660	-2.854301	-4.669841
H	-1.972225	-2.112945	-5.231643

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	1.441525
N1	C8	1.351292
N1	H2	1.007119
C3	C4	1.532316
C3	H5	1.091826
C3	H6	1.091072
C4	O19	1.330212
C4	O7	1.204765
C8	C9	1.524364
C8	O10	1.224531
C9	N11	1.442336
C9	H13	1.093050
C9	H12	1.091310
N11	C15	1.367323
N11	H14	1.008708
C15	C16	1.538816
C15	O17	1.209826
C16	C25	1.535831
C16	N21	1.500688
C16	H18	1.089307
O19	H20	0.963917
N21	H23	1.042444
N21	H24	1.026497
N21	H22	1.018055
C25	C28	1.506950
C25	H26	1.093478
C25	H27	1.090052
C28	C29	1.395398
C28	C30	1.394414
C29	C31	1.386835
C29	H32	1.086546
C30	C33	1.386117
C30	H34	1.084843
C31	C35	1.392527
C31	H36	1.082690
C33	C35	1.395028
C33	H37	1.085123
C35	O38	1.356345
O38	H39	0.960782

Total SCF energy

	Value	Units
Total Energy	-1047.12578458	Eh
Nuclear Repulsion	1831.76856552	Eh
Electronic Energy	-2878.89435010	Eh
One Electron Energy	-5046.71239030	Eh
Two Electron Energy	2167.81804020	Eh
Potential Energy	-2089.11863278	Eh
Kinetic Energy	1041.99284820	Eh
Virial Ratio	2.00492608
Dispersion correction	-0.089609903	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.74478	-2.06546	-1.32068
y	-0.61104	-0.36411	-0.97515
z	-1.09990	1.91513	0.81523
μ [Debye]			4.65899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12578458	Eh
Final Single Point Energy	-1047.22039987
Nuclear Repulsion	1831.76856552	Eh
Zero point vibrational energy	0.32468122	Eh
Dispersion correction	-0.089609903	Eh


Total enthalpy	-1046.87327023	Eh
Final Gibbs free energy	-1046.93609417	Eh

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