/YGG YGG-H_tt_036_OptFreq

Title:	/YGG YGG-H_tt_036_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303562
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_tt_036_OptFreq
N	-2.943335	1.493691	1.469678
H	-2.614338	2.433234	1.615907
C	-4.216205	1.099656	2.051663
C	-4.137428	1.253808	3.561579
H	-5.030166	1.710398	1.659377
H	-4.382814	0.053531	1.807125
O	-3.909899	0.366342	4.346530
C	-2.185532	0.620603	0.767572
C	-0.837253	1.154630	0.282588
O	-2.515774	-0.521800	0.517872
N	-0.023062	-0.010232	-0.003987
H	-0.349992	1.772252	1.038629
H	-0.986859	1.763761	-0.612720
H	-0.536743	-0.884833	0.043415
C	1.298251	0.007199	0.048777
C	2.013292	-1.355009	0.064172
O	2.005502	1.012971	0.114991
H	1.556100	-2.071565	-0.616403
O	-4.304505	2.526827	3.933128
H	-4.226901	2.578935	4.896370
N	3.394001	-1.010361	-0.425470
H	3.444559	0.018343	-0.216639
H	4.121875	-1.524567	0.066602
H	3.509789	-1.146021	-1.427976
C	2.112996	-1.921248	1.493192
H	2.731125	-1.240702	2.087031
H	2.625989	-2.886625	1.442859
C	0.755205	-2.060965	2.130391
C	0.290208	-1.093870	3.015479
C	-0.098538	-3.106934	1.777873
C	-1.001715	-1.143019	3.516202
H	0.945259	-0.283228	3.320818
C	-1.391672	-3.166546	2.263856
H	0.248765	-3.889857	1.109537
C	-1.862253	-2.168350	3.119397
H	-1.348701	-0.390916	4.214682
H	-2.061601	-3.968347	1.981156
O	-3.141407	-2.245208	3.527164
H	-3.408721	-1.424334	3.968593

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	1.454018
N1	C8	1.352590
N1	H2	1.006163
C3	C4	1.519808
C3	H5	1.090608
C3	H6	1.087168
C4	O19	1.336615
C4	O7	1.206447
C8	C9	1.529134
C8	O10	1.215111
C9	N11	1.449805
C9	H13	1.093160
C9	H12	1.091090
N11	C15	1.322481
N11	H14	1.015402
C15	C16	1.538548
C15	O17	1.231327
C16	C25	1.540346
C16	N21	1.504955
C16	H18	1.088880
O19	H20	0.967767
N21	H22	1.050904
N21	H24	1.018248
N21	H23	1.018009
C25	C28	1.506366
C25	H26	1.094473
C25	H27	1.094371
C28	C30	1.395420
C28	C29	1.390998
C29	C31	1.386436
C29	H32	1.086031
C30	C33	1.382725
C30	H34	1.086398
C31	C35	1.396167
C31	H36	1.083482
C33	C35	1.396350
C33	H37	1.082409
C35	O38	1.344774
O38	H39	0.969614

Total SCF energy

	Value	Units
Total Energy	-1047.13539032	Eh
Nuclear Repulsion	1803.63934648	Eh
Electronic Energy	-2850.77473680	Eh
One Electron Energy	-4992.19308491	Eh
Two Electron Energy	2141.41834811	Eh
Potential Energy	-2089.13037974	Eh
Kinetic Energy	1041.99498942	Eh
Virial Ratio	2.00493323
Dispersion correction	-0.086340844	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.66056	-7.46195	4.19861
y	-1.48736	2.24972	0.76235
z	-5.40561	2.96684	-2.43877
μ [Debye]			12.49292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13539032	Eh
Final Single Point Energy	-1047.22787744
Nuclear Repulsion	1803.63934648	Eh
Zero point vibrational energy	0.32454026	Eh
Dispersion correction	-0.086340844	Eh


Total enthalpy	-1046.88050884	Eh
Final Gibbs free energy	-1046.94367167	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License