/YGG YGG-H_cc_124_OptFreq

Title:	/YGG YGG-H_cc_124_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304036
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_cc_124_OptFreq
N	-3.088821	-1.910850	-0.529901
H	-4.052710	-1.656700	-0.687557
C	-2.824269	-3.187419	0.116365
C	-1.607504	-3.885160	-0.491720
H	-2.652391	-3.099762	1.190529
H	-3.694980	-3.829633	-0.029161
O	-0.640660	-4.209282	0.157572
C	-2.238040	-0.829271	-0.446724
C	-0.815891	-1.187306	-0.033984
O	-2.568638	0.298354	-0.710239
N	0.026668	-0.031186	0.027619
H	-0.442083	-1.881606	-0.786762
H	-0.872303	-1.708559	0.928149
H	-0.424042	0.873348	-0.035630
C	1.381375	-0.043456	-0.039773
C	2.160148	-1.374249	-0.148931
O	2.052785	0.961042	-0.082139
H	3.158253	-1.114893	0.200450
O	-1.620518	-4.068740	-1.808761
H	-2.421497	-3.704579	-2.207466
N	1.736400	-2.525304	0.744425
H	2.443853	-3.259382	0.622957
H	1.705797	-2.255800	1.726415
H	0.843073	-2.973380	0.494344
C	2.262181	-1.891196	-1.590262
H	2.657852	-1.067775	-2.186558
H	1.271647	-2.128080	-1.986521
C	3.157895	-3.105119	-1.658179
C	4.544553	-2.963437	-1.629478
C	2.621077	-4.393986	-1.687629
C	5.375576	-4.072246	-1.632445
H	4.987150	-1.972203	-1.621817
C	3.440363	-5.511668	-1.686288
H	1.544447	-4.532631	-1.729058
C	4.824514	-5.353462	-1.660062
H	6.452733	-3.943662	-1.623999
H	3.026562	-6.511461	-1.720919
O	5.577116	-6.476998	-1.665467
H	6.512668	-6.259183	-1.682123

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	1.455086
N1	C8	1.378608
N1	H2	1.009222
C3	C4	1.528766
C3	H6	1.091675
C3	H5	1.091354
C4	O19	1.329838
C4	O7	1.208893
C8	C9	1.523500
C8	O10	1.204273
C9	N11	1.431892
C9	H13	1.095713
C9	H12	1.090165
N11	C15	1.356438
N11	H14	1.012582
C15	C16	1.545773
C15	O17	1.208968
C16	C25	1.534627
C16	N21	1.517424
C16	H18	1.088828
O19	H20	0.965995
N21	H24	1.030216
N21	H22	1.026701
N21	H23	1.018761
C25	C28	1.510141
C25	H27	1.092837
C25	H26	1.090938
C28	C30	1.396502
C28	C29	1.394173
C29	C31	1.385664
C29	H32	1.085585
C30	C33	1.385801
C30	H34	1.086311
C31	C35	1.394972
C31	H36	1.084837
C33	C35	1.393410
C33	H37	1.082597
C35	O38	1.352321
O38	H39	0.960718

Total SCF energy

	Value	Units
Total Energy	-1047.10416536	Eh
Nuclear Repulsion	1740.22185104	Eh
Electronic Energy	-2787.32601639	Eh
One Electron Energy	-4862.90647718	Eh
Two Electron Energy	2075.58046078	Eh
Potential Energy	-2089.05823261	Eh
Kinetic Energy	1041.95406725	Eh
Virial Ratio	2.00494273
Dispersion correction	-0.085552119	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.84375	-1.92466	-1.08092
y	-3.17851	1.86809	-1.31042
z	2.37375	-0.94426	1.42948
μ [Debye]			5.64313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10416536	Eh
Final Single Point Energy	-1047.19508701
Nuclear Repulsion	1740.22185104	Eh
Zero point vibrational energy	0.3242366	Eh
Dispersion correction	-0.085552119	Eh


Total enthalpy	-1046.84750446	Eh
Final Gibbs free energy	-1046.91148518	Eh

Report data

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