/YGG YGG-H_cc_141_OptFreq

Title:	/YGG YGG-H_cc_141_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304021
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_141_OptFreq
N	-1.238864	-2.420415	-2.538160
H	-0.966773	-2.617446	-3.488988
C	-2.069705	-3.379150	-1.865521
C	-1.292690	-4.359757	-0.984792
H	-2.809736	-2.891954	-1.221762
H	-2.638915	-3.930391	-2.616090
O	-0.190762	-4.124997	-0.545452
C	-0.575264	-1.363673	-1.986023
C	-0.901683	-1.006779	-0.532023
O	0.225805	-0.715966	-2.620709
N	-0.004821	-0.018006	0.026801
H	-0.961314	-1.902492	0.084591
H	-1.905286	-0.575831	-0.513494
H	-0.333930	0.933353	-0.060703
C	1.378710	0.000214	0.004048
C	2.213205	-1.282376	0.149887
O	1.984090	1.040715	0.005683
H	3.007905	-0.990856	0.836330
O	-1.902860	-5.489012	-0.657530
H	-2.756303	-5.592820	-1.094189
N	1.464425	-2.402060	0.843515
H	0.858789	-2.946827	0.202003
H	2.134719	-3.064343	1.232837
H	0.894433	-2.047174	1.611042
C	2.846781	-1.831185	-1.136926
H	2.071389	-2.046581	-1.870862
H	3.332879	-2.779004	-0.879259
C	3.873552	-0.886657	-1.711763
C	3.532794	0.023351	-2.710263
C	5.177769	-0.895350	-1.230909
C	4.471123	0.904771	-3.215729
H	2.519420	0.047401	-3.092181
C	6.128376	-0.015389	-1.726042
H	5.471426	-1.605484	-0.462858
C	5.773480	0.890448	-2.722158
H	4.212804	1.613984	-3.991783
H	7.144148	-0.037781	-1.345465
O	6.652158	1.777413	-3.254390
H	7.513008	1.680592	-2.840450

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	1.435936
N1	C8	1.364523
N1	H2	1.008429
C3	C4	1.530041
C3	H5	1.095186
C3	H6	1.091430
C4	O19	1.324622
C4	O7	1.209288
C8	C9	1.532331
C8	O10	1.209984
C9	N11	1.447176
C9	H13	1.092373
C9	H12	1.089069
N11	C15	1.383838
N11	H14	1.010472
C15	C16	1.537104
C15	O17	1.203798
C16	C25	1.535740
C16	N21	1.515085
C16	H18	1.089833
O19	H20	0.964268
N21	H22	1.036872
N21	H24	1.019771
N21	H23	1.019551
C25	C28	1.508917
C25	H27	1.095922
C25	H26	1.089170
C28	C29	1.393281
C28	C30	1.390064
C29	C31	1.383061
C29	H32	1.083220
C30	C33	1.386774
C30	H34	1.086475
C31	C35	1.392821
C31	H36	1.082576
C33	C35	1.392386
C33	H37	1.084958
C35	O38	1.357222
O38	H39	0.960095

Total SCF energy

	Value	Units
Total Energy	-1047.10421294	Eh
Nuclear Repulsion	1743.98523567	Eh
Electronic Energy	-2791.08944861	Eh
One Electron Energy	-4872.63989744	Eh
Two Electron Energy	2081.55044883	Eh
Potential Energy	-2089.06145744	Eh
Kinetic Energy	1041.95724451	Eh
Virial Ratio	2.00493971
Dispersion correction	-0.084687623	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.72453	0.07393	-3.65060
y	-5.59654	2.04559	-3.55095
z	4.06589	-1.86145	2.20444
μ [Debye]			14.10543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10421294	Eh
Final Single Point Energy	-1047.19330883
Nuclear Repulsion	1743.98523567	Eh
Zero point vibrational energy	0.32416584	Eh
Dispersion correction	-0.084687623	Eh


Total enthalpy	-1046.84623363	Eh
Final Gibbs free energy	-1046.91020962	Eh

Report data

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