/YGG YGG-H_tc_018_OptFreq

Title:	/YGG YGG-H_tc_018_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303887
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_018_OptFreq
N	-3.271312	1.651521	0.804361
H	-4.087887	1.221357	1.211915
C	-2.984752	3.010107	1.185572
C	-2.118381	3.099636	2.447938
H	-2.470664	3.545663	0.382021
H	-3.930133	3.531291	1.346489
O	-1.540223	2.157527	2.910643
C	-2.339154	0.749152	0.406020
C	-1.021493	1.288894	-0.150128
O	-2.542092	-0.450600	0.422664
N	-0.128919	0.152963	-0.246699
H	-0.571085	2.037134	0.498870
H	-1.204068	1.741288	-1.129208
H	-0.611400	-0.736542	-0.203379
C	1.170387	0.250256	0.007526
C	1.941478	-1.075259	0.183230
O	1.793314	1.303449	0.104816
H	2.003651	-1.582276	-0.780544
O	-2.004197	4.317307	2.993585
H	-2.540929	4.973251	2.536176
N	3.316469	-0.613965	0.560611
H	3.457107	-0.757273	1.569128
H	4.062704	-1.058304	0.034353
H	3.275858	0.420052	0.388568
C	1.371564	-2.004781	1.270317
H	1.894945	-2.962025	1.217316
H	0.325819	-2.210943	1.037645
C	1.521654	-1.395649	2.642593
C	2.597315	-1.752519	3.459893
C	0.646183	-0.408816	3.095707
C	2.808796	-1.134881	4.683549
H	3.264771	-2.555172	3.155418
C	0.844488	0.216402	4.314315
H	-0.217767	-0.124403	2.507356
C	1.932317	-0.140548	5.111230
H	3.633819	-1.421413	5.323312
H	0.148914	0.983344	4.637211
O	2.182842	0.435334	6.309401
H	1.506021	1.084797	6.517063

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	1.439859
N1	C8	1.357153
N1	H2	1.008928
C3	C4	1.533683
C3	H5	1.093984
C3	H6	1.091454
C4	O19	1.339213
C4	O7	1.198304
C8	C9	1.528677
C8	O10	1.216908
C9	N11	1.447879
C9	H13	1.093888
C9	H12	1.088085
N11	C15	1.327514
N11	H14	1.012859
C15	C16	1.543517
C15	O17	1.227485
C16	C25	1.539666
C16	N21	1.498602
C16	H18	1.090776
O19	H20	0.963103
N21	H24	1.049018
N21	H22	1.028311
N21	H23	1.015505
C25	C28	1.508877
C25	H26	1.092270
C25	H27	1.090973
C28	C29	1.397277
C28	C30	1.394848
C29	C31	1.386916
C29	H32	1.087407
C30	C33	1.383918
C30	H34	1.083262
C31	C35	1.392776
C31	H36	1.082617
C33	C35	1.394940
C33	H37	1.084567
C35	O38	1.352781
O38	H39	0.960735

Total SCF energy

	Value	Units
Total Energy	-1047.13604980	Eh
Nuclear Repulsion	1773.70718120	Eh
Electronic Energy	-2820.84323100	Eh
One Electron Energy	-4931.66491925	Eh
Two Electron Energy	2110.82168826	Eh
Potential Energy	-2090.03329073	Eh
Kinetic Energy	1042.89724094	Eh
Virial Ratio	2.00406445
Dispersion correction	-0.084738678	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.57623	-3.38536	1.19087
y	-3.03689	3.28451	0.24762
z	-5.47297	3.17085	-2.30212
μ [Debye]			6.61807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1360498	Eh
Final Single Point Energy	-1047.22117713
Nuclear Repulsion	1773.7071812	Eh
Zero point vibrational energy	0.32382702	Eh
Dispersion correction	-0.084738678	Eh


Total enthalpy	-1046.87606174	Eh
Final Gibbs free energy	-1046.94352336	Eh

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