/YGG YGG-H_tc_019_OptFreq

Title:	/YGG YGG-H_tc_019_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303886
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_019_OptFreq
N	-3.300927	1.598396	0.032577
H	-4.229767	1.230683	-0.101326
C	-3.122960	3.025902	-0.051723
C	-2.775620	3.507699	-1.455400
H	-4.035372	3.520818	0.278434
H	-2.333399	3.369786	0.621365
O	-2.379051	2.801269	-2.341602
C	-2.327012	0.664095	-0.045679
C	-0.882419	1.154848	0.033093
O	-2.563548	-0.527256	-0.138313
N	-0.049802	-0.025648	-0.050159
H	-0.708335	1.682342	0.974652
H	-0.667340	1.835753	-0.790634
H	-0.570946	-0.897780	-0.073981
C	1.263890	0.008170	0.032080
C	2.011576	-1.341974	-0.001690
O	1.952565	1.028650	0.134044
H	1.669623	-1.958267	-0.831652
O	-2.938449	4.831942	-1.555030
H	-2.682641	5.103030	-2.447209
N	3.431119	-0.915837	-0.257657
H	4.094633	-1.368125	0.367113
H	3.728113	-1.061315	-1.219645
H	3.363203	0.126429	-0.065267
C	1.929035	-2.114374	1.323728
H	2.359660	-1.495047	2.116323
H	2.545186	-3.014545	1.230609
C	0.507044	-2.473710	1.673359
C	-0.192897	-3.417524	0.926978
C	-0.157555	-1.814808	2.705976
C	-1.529144	-3.683142	1.184762
H	0.304301	-3.962965	0.130014
C	-1.487848	-2.074686	2.979897
H	0.372213	-1.081691	3.305761
C	-2.184354	-3.002880	2.208508
H	-2.062877	-4.416056	0.589692
H	-2.006542	-1.565977	3.782505
O	-3.488796	-3.201136	2.505634
H	-3.878793	-3.835371	1.898917

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	1.441025
N1	C8	1.351870
N1	H2	1.007912
C3	C4	1.524166
C3	H6	1.093028
C3	H5	1.089239
C4	O19	1.337931
C4	O7	1.200693
C8	C9	1.527708
C8	O10	1.218133
C9	N11	1.446981
C9	H12	1.093201
C9	H13	1.090145
N11	C15	1.316698
N11	H14	1.016254
C15	C16	1.543717
C15	O17	1.235334
C16	C25	1.536277
C16	N21	1.504066
C16	H18	1.088846
O19	H20	0.966907
N21	H24	1.062048
N21	H22	1.017425
N21	H23	1.017246
C25	C28	1.507787
C25	H27	1.094816
C25	H26	1.094171
C28	C30	1.393607
C28	C29	1.392044
C29	C31	1.386565
C29	H32	1.086215
C30	C33	1.382841
C30	H34	1.085291
C31	C35	1.392879
C31	H36	1.084501
C33	C35	1.393451
C33	H37	1.082593
C35	O38	1.352464
O38	H39	0.960446

Total SCF energy

	Value	Units
Total Energy	-1047.13484979	Eh
Nuclear Repulsion	1732.10352765	Eh
Electronic Energy	-2779.23837744	Eh
One Electron Energy	-4849.68581375	Eh
Two Electron Energy	2070.44743630	Eh
Potential Energy	-2089.11444106	Eh
Kinetic Energy	1041.97959127	Eh
Virial Ratio	2.00494756
Dispersion correction	-0.082853412	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.41550	-6.68028	3.73522
y	-3.87286	3.40489	-0.46797
z	2.15174	-2.95404	-0.80230
μ [Debye]			9.78331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13484979	Eh
Final Single Point Energy	-1047.22303136
Nuclear Repulsion	1732.10352765	Eh
Zero point vibrational energy	0.3230854	Eh
Dispersion correction	-0.082853412	Eh


Total enthalpy	-1046.87725936	Eh
Final Gibbs free energy	-1046.94162803	Eh

Report data

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