/YGG YGG-H_tt_064_OptFreq

Title:	/YGG YGG-H_tt_064_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303534
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C13H18N3O5
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
/YGG YGG-H_tt_064_OptFreq
N	-0.233222	3.031748	1.650878
H	-0.119266	3.560798	0.804257
C	0.112764	3.613782	2.933419
C	1.398707	3.030895	3.526812
H	0.256069	4.688219	2.813501
H	-0.680258	3.449138	3.660087
O	1.615160	3.032467	4.707670
C	-0.657442	1.744006	1.602555
C	-0.848545	1.121358	0.216542
O	-0.827888	1.076256	2.601234
N	-0.011353	-0.070606	0.107522
H	-0.596250	1.808051	-0.591258
H	-1.888688	0.817412	0.114330
H	-0.431190	-0.974401	0.240268
C	1.314465	0.057751	0.075449
C	2.179913	-1.216553	-0.009420
O	1.876519	1.152088	0.050860
H	2.025362	-1.672036	-0.989533
O	2.295500	2.544898	2.659473
H	1.930808	2.497171	1.765661
N	3.581260	-0.686410	0.033971
H	4.222523	-1.183647	-0.578022
H	3.515358	0.318006	-0.207428
H	3.914184	-0.738125	1.012253
C	1.988544	-2.247274	1.125383
H	2.606817	-3.119218	0.896424
H	0.952765	-2.590914	1.112670
C	2.352036	-1.631839	2.451110
C	3.674137	-1.619495	2.911295
C	1.399487	-0.914338	3.169110
C	4.053135	-0.817690	3.979389
H	4.421216	-2.258402	2.443084
C	1.760313	-0.129995	4.247231
H	0.357717	-0.941287	2.878011
C	3.102778	-0.013737	4.610581
H	5.080171	-0.784876	4.320687
H	1.005300	0.431662	4.782084
O	3.519728	0.843058	5.560462
H	2.881337	1.565149	5.647269

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	1.450304
N1	C8	1.356679
N1	H2	1.004812
C3	C4	1.531510
C3	H5	1.090565
C3	H6	1.088135
C4	O19	1.338920
C4	O7	1.200533
C8	C9	1.531419
C8	O10	1.213384
C9	N11	1.460669
C9	H12	1.089835
C9	H13	1.088452
N11	C15	1.332403
N11	H14	1.005351
C15	C16	1.542742
C15	O17	1.230481
C16	C25	1.544923
C16	N21	1.498902
C16	H18	1.091775
O19	H20	0.966529
N21	H23	1.035117
N21	H24	1.034673
N21	H22	1.016365
C25	C28	1.506134
C25	H26	1.093147
C25	H27	1.091370
C28	C29	1.399955
C28	C30	1.392006
C29	C31	1.388292
C29	H32	1.088830
C30	C33	1.381208
C30	H34	1.082012
C31	C35	1.395680
C31	H36	1.082758
C33	C35	1.395619
C33	H37	1.082391
C35	O38	1.345444
O38	H39	0.967726

Total SCF energy

	Value	Units
Total Energy	-1047.12760794	Eh
Nuclear Repulsion	1835.34678583	Eh
Electronic Energy	-2882.47439378	Eh
One Electron Energy	-5054.49882055	Eh
Two Electron Energy	2172.02442677	Eh
Potential Energy	-2090.02179023	Eh
Kinetic Energy	1042.89418229	Eh
Virial Ratio	2.00405931
Dispersion correction	-0.090358895	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.60104	-0.40347	0.19757
y	-5.99593	4.60985	-1.38608
z	-10.18230	5.02690	-5.15540
μ [Debye]			13.57862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12760794	Eh
Nuclear Repulsion	1835.34678583	Eh
Zero point vibrational energy	0.3248315	Eh
Dispersion correction	-0.090358895	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License