/YGG YGG-H_tc_033_OptFreq

Title:	/YGG YGG-H_tc_033_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303872
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_033_OptFreq
N	-0.828022	2.202120	2.843056
H	-0.505398	2.265022	3.796670
C	-1.587598	3.308976	2.280307
C	-2.979848	2.925000	1.770631
H	-1.719564	4.057962	3.062256
H	-1.062412	3.791972	1.456890
O	-3.491466	3.488993	0.853301
C	-0.309836	1.176867	2.135464
C	-0.664837	1.113200	0.639004
O	0.399738	0.325795	2.664752
N	-0.007530	-0.029295	0.047702
H	-0.340395	2.029048	0.145670
H	-1.742831	1.024960	0.503197
H	-0.471074	-0.913355	0.169029
C	1.346851	-0.028452	0.108141
C	2.061812	-1.362840	0.359210
O	2.022430	0.980186	0.121606
H	2.882129	-1.459141	-0.351647
O	-3.591932	1.913145	2.415237
H	-3.045364	1.590768	3.140215
N	2.687131	-1.102582	1.709347
H	3.111806	-1.959897	2.072943
H	3.377921	-0.356263	1.624459
H	1.945451	-0.758889	2.343987
C	1.253565	-2.655458	0.430078
H	0.826639	-2.840193	-0.558418
H	0.427240	-2.539066	1.137297
C	2.128386	-3.807674	0.867816
C	3.034583	-4.394102	-0.013645
C	2.092613	-4.267495	2.185386
C	3.883912	-5.406175	0.403717
H	3.073094	-4.069630	-1.048909
C	2.938955	-5.275732	2.618809
H	1.372458	-3.850316	2.883991
C	3.841654	-5.849295	1.725938
H	4.575207	-5.858866	-0.299110
H	2.902832	-5.641471	3.637122
O	4.642889	-6.829403	2.199450
H	5.202061	-7.180182	1.501354

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	1.455600
N1	C8	1.349202
N1	H2	1.008674
C3	C4	1.531524
C3	H5	1.090798
C3	H6	1.089551
C4	O19	1.346853
C4	O7	1.192198
C8	C9	1.539309
C8	O10	1.227992
C9	N11	1.444640
C9	H13	1.090092
C9	H12	1.089687
N11	C15	1.355729
N11	H14	1.005562
C15	C16	1.534535
C15	O17	1.214059
C16	C25	1.526154
C16	N21	1.510506
C16	H18	1.089730
O19	H20	0.963461
N21	H24	1.034883
N21	H22	1.023494
N21	H23	1.020485
C25	C28	1.511466
C25	H27	1.093855
C25	H26	1.092482
C28	C30	1.395961
C28	C29	1.393580
C29	C31	1.385584
C29	H32	1.085604
C30	C33	1.385890
C30	H34	1.086605
C31	C35	1.395138
C31	H36	1.084797
C33	C35	1.393219
C33	H37	1.082604
C35	O38	1.351593
O38	H39	0.960759

Total SCF energy

	Value	Units
Total Energy	-1047.12290093	Eh
Nuclear Repulsion	1668.27713605	Eh
Electronic Energy	-2715.40003698	Eh
One Electron Energy	-4719.72624461	Eh
Two Electron Energy	2004.32620763	Eh
Potential Energy	-2089.09267569	Eh
Kinetic Energy	1041.96977476	Eh
Virial Ratio	2.00494556
Dispersion correction	-0.083534165	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.13484	-3.07238	2.06246
y	-3.82354	3.11358	-0.70996
z	0.41542	0.49184	0.90726
μ [Debye]			6.00473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12290093	Eh
Final Single Point Energy	-1047.21153009
Nuclear Repulsion	1668.27713605	Eh
Zero point vibrational energy	0.3244086	Eh
Dispersion correction	-0.083534165	Eh


Total enthalpy	-1046.86382629	Eh
Final Gibbs free energy	-1046.92787525	Eh

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