/YGG YGG-H_tc_065_OptFreq

Title:	/YGG YGG-H_tc_065_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303615
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_065_OptFreq
N	-3.236101	1.616078	-0.016866
H	-4.171592	1.257834	0.098929
C	-3.008262	3.047625	0.077299
C	-2.377858	3.670827	-1.171851
H	-3.972120	3.534775	0.230506
H	-2.377370	3.316178	0.924824
O	-1.700821	4.651695	-1.113003
C	-2.264117	0.668136	0.024767
C	-0.819543	1.162954	0.019409
O	-2.507451	-0.523741	0.050072
N	0.017615	-0.017266	0.017261
H	-0.620763	1.778087	0.900602
H	-0.618267	1.780576	-0.858986
H	-0.496468	-0.890890	0.004074
C	1.342184	0.044120	0.058830
C	2.092582	-1.295572	0.128389
O	2.002909	1.077497	0.089545
H	1.751162	-2.001909	-0.627048
O	-2.634653	3.049385	-2.337163
H	-3.197607	2.280757	-2.187540
N	3.512480	-0.925806	-0.173177
H	4.154853	-1.460393	0.421884
H	3.760875	-1.079885	-1.147778
H	3.545501	0.100183	0.014892
C	2.009883	-1.914198	1.536104
H	0.992821	-2.284778	1.673975
H	2.167125	-1.125248	2.276237
C	3.028610	-3.011436	1.715924
C	2.846954	-4.264605	1.132482
C	4.211140	-2.772696	2.419537
C	3.813423	-5.250338	1.243128
H	1.929355	-4.486324	0.596259
C	5.190042	-3.748041	2.534307
H	4.360285	-1.817967	2.916691
C	4.993517	-4.993915	1.943572
H	3.649663	-6.224369	0.794444
H	6.100493	-3.567990	3.091679
O	5.975596	-5.910280	2.088227
H	5.729503	-6.743496	1.678008

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	1.452620
N1	C8	1.358337
N1	H2	1.008410
C3	C4	1.531720
C3	H5	1.090784
C3	H6	1.090158
C4	O19	1.345394
C4	O7	1.193291
C8	C9	1.526980
C8	O10	1.216726
C9	N11	1.446982
C9	H12	1.092888
C9	H13	1.092496
N11	C15	1.326642
N11	H14	1.013743
C15	C16	1.537111
C15	O17	1.226935
C16	C25	1.539870
C16	N21	1.497925
C16	H18	1.089112
O19	H20	0.964413
N21	H24	1.043606
N21	H22	1.025926
N21	H23	1.017491
C25	C28	1.508002
C25	H27	1.093144
C25	H26	1.091216
C28	C30	1.396583
C28	C29	1.394215
C29	C31	1.384910
C29	H32	1.085671
C30	C33	1.386621
C30	H34	1.086699
C31	C35	1.396065
C31	H36	1.084837
C33	C35	1.392764
C33	H37	1.082591
C35	O38	1.350973
O38	H39	0.960776

Total SCF energy

	Value	Units
Total Energy	-1047.12750027	Eh
Nuclear Repulsion	1612.03592368	Eh
Electronic Energy	-2659.16342395	Eh
One Electron Energy	-4607.87110630	Eh
Two Electron Energy	1948.70768235	Eh
Potential Energy	-2089.08170119	Eh
Kinetic Energy	1041.95420092	Eh
Virial Ratio	2.00496500
Dispersion correction	-0.080379077	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.22325	-3.16310	1.06015
y	-5.33711	3.15245	-2.18466
z	2.72433	-2.84240	-0.11808
μ [Debye]			6.17956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12750027	Eh
Final Single Point Energy	-1047.21329668
Nuclear Repulsion	1612.03592368	Eh
Zero point vibrational energy	0.32321014	Eh
Dispersion correction	-0.080379077	Eh


Total enthalpy	-1046.86643086	Eh
Final Gibbs free energy	-1046.93113972	Eh

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