/YGG YGG-H_tc_020_OptFreq

Title:	/YGG YGG-H_tc_020_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303885
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C13H18N3O5
Calculation type:	Geometry optimization
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
/YGG YGG-H_tc_020_OptFreq
N	-0.313283	1.572445	3.169957
H	-0.321884	1.157679	4.092416
C	0.616226	2.670043	3.011897
C	2.056698	2.170963	2.979568
H	0.508079	3.364525	3.845932
H	0.423595	3.245264	2.108113
O	2.373972	1.008429	3.095613
C	-0.524440	0.641982	2.207808
C	-0.586458	1.065844	0.734365
O	-0.692905	-0.542000	2.483473
N	0.062573	0.016586	-0.036735
H	-0.107140	2.014862	0.521306
H	-1.638083	1.138684	0.454903
H	-0.417705	-0.867149	0.012676
C	1.423078	-0.029064	0.070241
C	2.047238	-1.407984	0.318568
O	2.120833	0.957410	0.155405
H	3.106882	-1.331973	0.080847
O	2.912026	3.168028	2.824818
H	3.812532	2.816749	2.788794
N	1.958932	-1.551277	1.821891
H	2.353711	-2.453531	2.097658
H	2.437182	-0.774377	2.298796
H	0.974563	-1.502093	2.134090
C	1.434362	-2.642974	-0.336928
H	1.530364	-2.528246	-1.418394
H	0.366862	-2.713199	-0.110718
C	2.128201	-3.895331	0.148318
C	1.521711	-4.736098	1.076542
C	3.420912	-4.205461	-0.283815
C	2.179624	-5.858003	1.568117
H	0.508434	-4.533420	1.411366
C	4.086880	-5.317192	0.194381
H	3.910231	-3.576278	-1.021003
C	3.466246	-6.151322	1.126983
H	1.685512	-6.508403	2.281904
H	5.082958	-5.566569	-0.148816
O	4.168162	-7.224922	1.555869
H	3.643354	-7.754239	2.161879

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	1.446959
N1	C8	1.355020
N1	H2	1.011452
C3	C4	1.524823
C3	H5	1.090695
C3	H6	1.088490
C4	O19	1.322752
C4	O7	1.210626
C8	C9	1.534451
C8	O10	1.227267
C9	N11	1.454915
C9	H13	1.090559
C9	H12	1.084332
N11	C15	1.365468
N11	H14	1.007023
C15	C16	1.533839
C15	O17	1.211299
C16	C25	1.526595
C16	N21	1.512716
C16	H18	1.088639
O19	H20	0.967267
N21	H24	1.033862
N21	H23	1.029434
N21	H22	1.022722
C25	C28	1.511712
C25	H27	1.093462
C25	H26	1.091764
C28	C30	1.397863
C28	C29	1.391517
C29	C31	1.390384
C29	H32	1.086239
C30	C33	1.381351
C30	H34	1.085703
C31	C35	1.391413
C31	H36	1.084739
C33	C35	1.396677
C33	H37	1.082656
C35	O38	1.352496
O38	H39	0.960650

Total SCF energy

	Value	Units
Total Energy	-1047.13183481	Eh
Nuclear Repulsion	1743.49310161	Eh
Electronic Energy	-2790.62493642	Eh
One Electron Energy	-4870.43737396	Eh
Two Electron Energy	2079.81243754	Eh
Potential Energy	-2089.13041551	Eh
Kinetic Energy	1041.99858070	Eh
Virial Ratio	2.00492635
Dispersion correction	-0.085705153	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.66321	2.17910	-0.48412
y	-1.81378	2.48184	0.66807
z	-1.12218	2.05343	0.93125
μ [Debye]			3.16237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13183481	Eh
Nuclear Repulsion	1743.49310161	Eh
Zero point vibrational energy	0.32495842	Eh
Dispersion correction	-0.085705153	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License