/YGG YGG-H_tc_047_OptFreq

Title:	/YGG YGG-H_tc_047_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303859
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_tc_047_OptFreq
N	-3.047180	1.629411	1.166875
H	-3.891320	1.306705	1.615596
C	-2.976427	3.024038	0.775508
C	-4.011517	3.894217	1.466511
H	-2.005668	3.458244	1.016959
H	-3.139680	3.156294	-0.299316
O	-3.982557	5.088745	1.422238
C	-2.114327	0.695583	0.919331
C	-0.844209	1.158738	0.203683
O	-2.237011	-0.478968	1.236780
N	-0.026181	-0.019946	0.014845
H	-0.302387	1.891811	0.804700
H	-1.089339	1.629768	-0.751448
H	-0.529254	-0.882306	0.184577
C	1.299694	0.018424	0.033183
C	2.037329	-1.337230	-0.025416
O	1.976550	1.042737	0.052864
H	1.973569	-1.708906	-1.049446
O	-4.962258	3.179575	2.093892
H	-5.593545	3.801059	2.481440
N	3.461848	-0.949024	0.230908
H	4.130462	-1.401895	-0.385324
H	3.452156	0.091300	0.102229
H	3.698037	-1.147382	1.211030
C	1.573915	-2.406773	0.976123
H	2.078508	-3.344892	0.733449
H	0.509182	-2.589021	0.822937
C	1.862528	-2.009275	2.402455
C	0.982906	-1.204588	3.125793
C	3.052793	-2.408615	3.016972
C	1.290865	-0.795104	4.413112
H	0.029881	-0.916285	2.695090
C	3.376949	-1.998927	4.300535
H	3.725085	-3.090976	2.501733
C	2.494640	-1.181305	5.002836
H	0.588228	-0.182751	4.968446
H	4.292705	-2.320062	4.780352
O	2.855017	-0.810667	6.251657
H	2.166446	-0.281093	6.661920

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	1.450227
N1	C8	1.342955
N1	H2	1.008991
C3	C4	1.518587
C3	H6	1.095167
C3	H5	1.090507
C4	O19	1.344704
C4	O7	1.195699
C8	C9	1.529662
C8	O10	1.222864
C9	N11	1.447109
C9	H13	1.092810
C9	H12	1.091874
N11	C15	1.326557
N11	H14	1.012697
C15	C16	1.544454
C15	O17	1.227900
C16	C25	1.536800
C16	N21	1.498553
C16	H18	1.091259
O19	H20	0.966933
N21	H23	1.048297
N21	H24	1.027507
N21	H22	1.015814
C25	C28	1.508551
C25	H26	1.092507
C25	H27	1.091026
C28	C30	1.397796
C28	C29	1.394444
C29	C31	1.385535
C29	H32	1.084841
C30	C33	1.385805
C30	H34	1.087688
C31	C35	1.394991
C31	H36	1.084929
C33	C35	1.392911
C33	H37	1.082572
C35	O38	1.351591
O38	H39	0.960674

Total SCF energy

	Value	Units
Total Energy	-1047.13406345	Eh
Nuclear Repulsion	1669.21414167	Eh
Electronic Energy	-2716.34820512	Eh
One Electron Energy	-4722.63729111	Eh
Two Electron Energy	2006.28908598	Eh
Potential Energy	-2089.10250517	Eh
Kinetic Energy	1041.96844172	Eh
Virial Ratio	2.00495756
Dispersion correction	-0.081420294	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.78097	-6.41662	2.36435
y	-6.85703	5.30352	-1.55351
z	-4.67729	2.97559	-1.70170
μ [Debye]			8.39153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13406345	Eh
Final Single Point Energy	-1047.22077397
Nuclear Repulsion	1669.21414167	Eh
Zero point vibrational energy	0.32330093	Eh
Dispersion correction	-0.081420294	Eh


Total enthalpy	-1046.87424297	Eh
Final Gibbs free energy	-1046.93879997	Eh

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