/YGG YGG-H_tt_006_OptFreq

Title:	/YGG YGG-H_tt_006_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303592
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_006_OptFreq
N	-1.143003	1.913232	-2.821980
H	-1.772505	2.572019	-2.380007
C	-1.024400	2.059721	-4.254170
C	-1.950506	3.195965	-4.674602
H	0.004568	2.295799	-4.540354
H	-1.310570	1.136809	-4.766344
O	-2.613275	3.802830	-3.883088
C	-0.483731	0.993873	-2.124644
C	-0.741735	1.010693	-0.606631
O	0.280575	0.178632	-2.652963
N	-0.025798	-0.076586	0.018029
H	-1.808662	0.915516	-0.406242
H	-0.400987	1.961951	-0.198554
H	-0.456740	-0.984301	-0.034099
C	1.326312	-0.033915	-0.057612
C	2.047887	-1.365341	-0.297283
O	1.975514	0.989780	-0.120277
H	1.362950	-2.213085	-0.314209
O	-1.980709	3.478578	-5.979958
H	-1.397685	2.906610	-6.489653
N	2.522300	-1.155863	-1.721548
H	2.921319	-1.997889	-2.130439
H	1.715059	-0.797955	-2.281293
H	3.225096	-0.413662	-1.712914
C	3.207925	-1.610161	0.655240
H	3.867921	-0.739373	0.633773
H	3.778543	-2.480784	0.319635
C	2.668748	-1.835163	2.048091
C	2.334665	-3.113154	2.483546
C	2.445850	-0.756747	2.905046
C	1.789059	-3.319508	3.742453
H	2.515313	-3.970466	1.842053
C	1.901448	-0.947201	4.162350
H	2.710014	0.246702	2.588361
C	1.569330	-2.233039	4.585689
H	1.545120	-4.323737	4.072688
H	1.736573	-0.114940	4.834829
O	1.041576	-2.360588	5.827262
H	0.883215	-3.285541	6.031427

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	1.444539
N1	C8	1.328961
N1	H2	1.012726
C3	C4	1.524954
C3	H5	1.093805
C3	H6	1.093610
C4	O19	1.335940
C4	O7	1.197515
C8	C9	1.539874
C8	O10	1.236084
C9	N11	1.443933
C9	H12	1.089747
C9	H13	1.089738
N11	C15	1.354896
N11	H14	1.006168
C15	C16	1.533234
C15	O17	1.213813
C16	C25	1.520830
C16	N21	1.515744
C16	H18	1.089998
O19	H20	0.962732
N21	H23	1.045491
N21	H24	1.022183
N21	H22	1.017554
C25	C28	1.510421
C25	H27	1.093718
C25	H26	1.092853
C28	C30	1.395362
C28	C29	1.390861
C29	C31	1.387485
C29	H32	1.085878
C30	C33	1.383279
C30	H34	1.084888
C31	C35	1.392746
C31	H36	1.084913
C33	C35	1.393879
C33	H37	1.082622
C35	O38	1.355100
O38	H39	0.960364

Total SCF energy

	Value	Units
Total Energy	-1047.13208810	Eh
Nuclear Repulsion	1644.24033979	Eh
Electronic Energy	-2691.37242789	Eh
One Electron Energy	-4673.23386734	Eh
Two Electron Energy	1981.86143945	Eh
Potential Energy	-2089.10952391	Eh
Kinetic Energy	1041.97743580	Eh
Virial Ratio	2.00494699
Dispersion correction	-0.080871417	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.53703	-5.28394	1.25309
y	-8.73653	6.02374	-2.71280
z	-0.48949	-1.92886	-2.41835
μ [Debye]			9.77119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1320881	Eh
Final Single Point Energy	-1047.21781256
Nuclear Repulsion	1644.24033979	Eh
Zero point vibrational energy	0.32380441	Eh
Dispersion correction	-0.080871417	Eh


Total enthalpy	-1046.87090125	Eh
Final Gibbs free energy	-1046.93535081	Eh

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