/YGG YGG-H_tt_013_OptFreq

Title:	/YGG YGG-H_tt_013_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303585
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_013_OptFreq
N	0.581243	2.074301	2.425055
H	1.151178	2.496669	1.711416
C	1.110748	1.944075	3.753456
C	1.983926	0.713412	3.934068
H	1.711530	2.818360	4.010001
H	0.297386	1.881118	4.476194
O	2.379571	-0.012220	3.043612
C	-0.429318	1.253827	2.032741
C	-0.711689	1.225741	0.529587
O	-1.006713	0.504686	2.796407
N	-0.039487	0.024226	0.038988
H	-0.338120	2.100024	0.000566
H	-1.781366	1.122977	0.366446
H	-0.525668	-0.853162	0.159934
C	1.294256	0.003956	-0.019686
C	1.999424	-1.367259	0.035822
O	1.999794	1.006282	-0.071986
H	2.153299	-1.728743	-0.982430
O	2.293105	0.532213	5.209902
H	2.858710	-0.246508	5.298862
N	3.349511	-1.004079	0.588663
H	3.249283	-0.820614	1.599035
H	4.055668	-1.714146	0.416293
H	3.597508	-0.098000	0.165600
C	1.365011	-2.445748	0.919334
H	1.199600	-2.027866	1.914473
H	2.091156	-3.259014	1.025058
C	0.067179	-2.994424	0.372320
C	-1.120477	-2.846930	1.092236
C	0.022864	-3.657084	-0.851970
C	-2.320484	-3.332259	0.599582
H	-1.112214	-2.332502	2.048269
C	-1.170153	-4.149835	-1.355838
H	0.931442	-3.808930	-1.426891
C	-2.349739	-3.986665	-0.630001
H	-3.241241	-3.217887	1.157337
H	-1.185629	-4.666767	-2.309427
O	-3.547830	-4.440387	-1.064082
H	-3.454893	-4.890468	-1.907565

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	1.435961
N1	C8	1.359530
N1	H2	1.006231
C3	C4	1.519734
C3	H5	1.091388
C3	H6	1.089895
C4	O19	1.325208
C4	O7	1.214903
C8	C9	1.529704
C8	O10	1.215641
C9	N11	1.461568
C9	H12	1.088020
C9	H13	1.086915
N11	C15	1.335187
N11	H14	1.010351
C15	C16	1.542911
C15	O17	1.226856
C16	C25	1.531735
C16	N21	1.503419
C16	H18	1.091414
O19	H20	0.966555
N21	H22	1.031774
N21	H24	1.030274
N21	H23	1.016152
C25	C28	1.511502
C25	H27	1.095384
C25	H26	1.091919
C28	C29	1.396625
C28	C30	1.392827
C29	C31	1.385016
C29	H32	1.085681
C30	C33	1.385632
C30	H34	1.085866
C31	C35	1.393190
C31	H36	1.082573
C33	C35	1.394592
C33	H37	1.084800
C35	O38	1.352668
O38	H39	0.960559

Total SCF energy

	Value	Units
Total Energy	-1047.14276306	Eh
Nuclear Repulsion	1785.99049348	Eh
Electronic Energy	-2833.13325654	Eh
One Electron Energy	-4956.11293908	Eh
Two Electron Energy	2122.97968254	Eh
Potential Energy	-2089.15183861	Eh
Kinetic Energy	1042.00907556	Eh
Virial Ratio	2.00492672
Dispersion correction	-0.085716344	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.42965	-1.95862	3.47103
y	-2.12744	1.85730	-0.27014
z	-2.93634	2.16610	-0.77024
μ [Debye]			9.06332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14276306	Eh
Final Single Point Energy	-1047.23454292
Nuclear Repulsion	1785.99049348	Eh
Zero point vibrational energy	0.32485956	Eh
Dispersion correction	-0.085716344	Eh


Total enthalpy	-1046.88596246	Eh
Final Gibbs free energy	-1046.94912286	Eh

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