/YGG YGG-H_ct_021_OptFreq

Title:	/YGG YGG-H_ct_021_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303988
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_ct_021_OptFreq
N	-3.122056	-1.529698	0.778241
H	-2.842133	-2.499634	0.765227
C	-4.354064	-1.257998	1.477115
C	-4.814573	-2.536793	2.154932
H	-4.194958	-0.484513	2.234035
H	-5.135207	-0.901865	0.798004
O	-4.202595	-3.570475	2.084035
C	-2.233451	-0.554201	0.514185
C	-0.925408	-1.038424	-0.114959
O	-2.430814	0.629502	0.713139
N	0.015764	0.061922	-0.061895
H	-1.130553	-1.329993	-1.149635
H	-0.559761	-1.901860	0.435468
H	-0.419930	0.975742	0.026048
C	1.338326	0.018641	-0.006565
C	2.072020	-1.340804	0.050131
O	2.066886	1.011490	0.015263
H	1.588354	-2.123310	-0.531475
O	-5.946045	-2.457203	2.855896
H	-6.319401	-1.569241	2.839084
N	3.399283	-1.004351	-0.576007
H	4.174164	-1.505023	-0.145987
H	3.419889	-1.156514	-1.582614
H	3.454533	0.031495	-0.388656
C	2.337744	-1.782953	1.501804
H	2.942713	-1.006499	1.980020
H	2.930765	-2.702000	1.472917
C	1.072571	-2.002952	2.289599
C	0.436750	-3.241366	2.296533
C	0.478351	-0.942146	2.972136
C	-0.782187	-3.415237	2.937896
H	0.891574	-4.089085	1.792964
C	-0.733215	-1.099914	3.619449
H	0.964270	0.027959	2.992593
C	-1.373943	-2.337857	3.596281
H	-1.271652	-4.382746	2.933892
H	-1.197541	-0.276120	4.146512
O	-2.565046	-2.431068	4.230729
H	-2.966662	-3.289806	4.061125

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	1.442252
N1	C8	1.345711
N1	H2	1.009605
C3	C4	1.518822
C3	H6	1.094626
C3	H5	1.093856
C4	O19	1.333384
C4	O7	1.203346
C8	C9	1.530121
C8	O10	1.216424
C9	N11	1.448924
C9	H12	1.094373
C9	H13	1.087285
N11	C15	1.324426
N11	H14	1.016184
C15	C16	1.545837
C15	O17	1.231676
C16	C25	1.540604
C16	N21	1.505615
C16	H18	1.088354
O19	H20	0.963407
N21	H24	1.054101
N21	H23	1.018251
N21	H22	1.017856
C25	C28	1.506547
C25	H26	1.094330
C25	H27	1.094146
C28	C30	1.394369
C28	C29	1.392116
C29	C31	1.388303
C29	H32	1.085852
C30	C33	1.382677
C30	H34	1.085191
C31	C35	1.394415
C31	H36	1.084281
C33	C35	1.394121
C33	H37	1.082604
C35	O38	1.352752
O38	H39	0.963064

Total SCF energy

	Value	Units
Total Energy	-1047.12447332	Eh
Nuclear Repulsion	1801.19850136	Eh
Electronic Energy	-2848.32297468	Eh
One Electron Energy	-4986.45660421	Eh
Two Electron Energy	2138.13362953	Eh
Potential Energy	-2089.10498863	Eh
Kinetic Energy	1041.98051531	Eh
Virial Ratio	2.00493671
Dispersion correction	-0.088197364	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.71671	-7.81954	3.89717
y	-1.87479	1.26933	-0.60547
z	-5.09996	2.28518	-2.81478
μ [Debye]			12.31592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12447332	Eh
Final Single Point Energy	-1047.21836558
Nuclear Repulsion	1801.19850136	Eh
Zero point vibrational energy	0.32392254	Eh
Dispersion correction	-0.088197364	Eh


Total enthalpy	-1046.87141622	Eh
Final Gibbs free energy	-1046.93461924	Eh

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