/YGG YGG-H_tc_013_OptFreq

Title:	/YGG YGG-H_tc_013_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303892
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_013_OptFreq
N	-1.150584	1.127083	-2.618562
H	-1.655829	0.808133	-3.431565
C	0.003120	1.951694	-2.840294
C	1.242528	1.189268	-3.287957
H	-0.210790	2.719352	-3.584930
H	0.298938	2.471577	-1.927763
O	1.518594	0.044697	-2.992808
C	-1.726006	0.721349	-1.448056
C	-1.033407	1.046655	-0.122498
O	-2.725416	0.036419	-1.442699
N	-0.099398	-0.039928	0.135309
H	-1.803930	1.063591	0.644904
H	-0.483002	1.982995	-0.102461
H	-0.486908	-0.960956	0.272529
C	1.215322	0.092275	-0.027458
C	2.027962	-1.209036	-0.062467
O	1.812443	1.153045	-0.178173
H	1.467791	-2.004051	-0.553162
O	2.027332	1.960758	-4.031950
H	2.812326	1.465180	-4.300460
N	3.183143	-0.860017	-0.953433
H	3.933294	-1.545795	-0.911727
H	2.837605	-0.733727	-1.918266
H	3.504629	0.067792	-0.647546
C	2.513696	-1.649898	1.320004
H	3.102327	-0.844288	1.766957
H	3.168390	-2.519545	1.203312
C	1.334684	-1.986867	2.200181
C	0.583038	-3.139323	1.964049
C	0.933400	-1.128132	3.216009
C	-0.543190	-3.425430	2.714373
H	0.886895	-3.838220	1.189788
C	-0.189829	-1.404618	3.982920
H	1.502091	-0.226714	3.418870
C	-0.933989	-2.554576	3.732280
H	-1.123598	-4.322526	2.540117
H	-0.484004	-0.728645	4.778790
O	-2.038881	-2.887133	4.438922
H	-2.204623	-2.242370	5.131391

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	1.435333
N1	C8	1.365948
N1	H2	1.008948
C3	C4	1.522441
C3	H6	1.091100
C3	H5	1.090660
C4	O19	1.328397
C4	O7	1.213824
C8	C9	1.530562
C8	O10	1.211601
C9	N11	1.455850
C9	H12	1.087611
C9	H13	1.086315
N11	C15	1.331337
N11	H14	1.008606
C15	C16	1.534607
C15	O17	1.226581
C16	C25	1.530204
C16	N21	1.500026
C16	H18	1.089322
O19	H20	0.966391
N21	H23	1.032593
N21	H24	1.028470
N21	H22	1.017230
C25	C28	1.509413
C25	H27	1.094773
C25	H26	1.093280
C28	C29	1.396025
C28	C30	1.389374
C29	C31	1.383197
C29	H32	1.086401
C30	C33	1.387891
C30	H34	1.084950
C31	C35	1.395437
C31	H36	1.082599
C33	C35	1.392479
C33	H37	1.084844
C35	O38	1.353042
O38	H39	0.960574

Total SCF energy

	Value	Units
Total Energy	-1047.12368859	Eh
Nuclear Repulsion	1785.27683463	Eh
Electronic Energy	-2832.40052322	Eh
One Electron Energy	-4954.23654086	Eh
Two Electron Energy	2121.83601764	Eh
Potential Energy	-2089.10639651	Eh
Kinetic Energy	1041.98270792	Eh
Virial Ratio	2.00493384
Dispersion correction	-0.084258031	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.44872	-3.95330	3.49542
y	-0.81212	1.13201	0.31989
z	1.87040	-3.13252	-1.26212
μ [Debye]			9.48103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12368859	Eh
Final Single Point Energy	-1047.22212563
Nuclear Repulsion	1785.27683463	Eh
Zero point vibrational energy	0.32451493	Eh
Dispersion correction	-0.084258031	Eh


Total enthalpy	-1046.86754142	Eh
Final Gibbs free energy	-1046.93060863	Eh

Report data

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