/YGG YGG-H_tt_008_OptFreq

Title:	/YGG YGG-H_tt_008_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303590
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_008_OptFreq
N	-2.885114	1.921489	1.252634
H	-2.743006	2.816460	0.816527
C	-4.171756	1.638452	1.851671
C	-5.195775	1.008458	0.918061
H	-4.047601	0.957262	2.691552
H	-4.601843	2.564322	2.234097
O	-6.229115	0.546520	1.306290
C	-2.030738	0.920720	0.973064
C	-0.778824	1.312002	0.188864
O	-2.208261	-0.237379	1.317465
N	-0.010529	0.100583	-0.009525
H	-0.183276	2.038622	0.743547
H	-1.061253	1.761577	-0.766427
H	-0.544681	-0.744713	0.142592
C	1.316189	0.079730	0.022315
C	1.994018	-1.306305	-0.053091
O	2.037624	1.072193	0.062700
H	1.922280	-1.656493	-1.084175
O	-4.830999	1.055749	-0.377831
H	-5.548248	0.652166	-0.885031
N	3.432023	-0.985940	0.220359
H	4.084885	-1.457070	-0.399078
H	3.469502	0.055750	0.110008
H	3.651178	-1.212464	1.198470
C	1.477435	-2.373268	0.925133
H	1.938651	-3.328599	0.664001
H	0.405885	-2.502895	0.765886
C	1.779143	-2.020225	2.360420
C	0.935532	-1.190486	3.098087
C	2.946372	-2.489329	2.969844
C	1.256849	-0.824746	4.395283
H	-0.000644	-0.847747	2.670420
C	3.283673	-2.124107	4.263394
H	3.587813	-3.191275	2.441774
C	2.437822	-1.281338	4.980759
H	0.581911	-0.191569	4.961492
H	4.180810	-2.499157	4.739238
O	2.809210	-0.956628	6.239066
H	2.143911	-0.405412	6.659129

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	1.447205
N1	C8	1.345235
N1	H2	1.005663
C3	C4	1.522214
C3	H6	1.090165
C3	H5	1.088501
C4	O19	1.347084
C4	O7	1.196620
C8	C9	1.528188
C8	O10	1.221196
C9	N11	1.448161
C9	H13	1.092916
C9	H12	1.091021
N11	C15	1.327264
N11	H14	1.011426
C15	C16	1.544743
C15	O17	1.227633
C16	C25	1.536942
C16	N21	1.498422
C16	H18	1.091289
O19	H20	0.966735
N21	H23	1.048189
N21	H24	1.027640
N21	H22	1.015822
C25	C28	1.508548
C25	H26	1.092505
C25	H27	1.091046
C28	C30	1.397812
C28	C29	1.394381
C29	C31	1.385542
C29	H32	1.084802
C30	C33	1.385796
C30	H34	1.087673
C31	C35	1.394975
C31	H36	1.084918
C33	C35	1.392959
C33	H37	1.082564
C35	O38	1.351555
O38	H39	0.960685

Total SCF energy

	Value	Units
Total Energy	-1047.13836852	Eh
Nuclear Repulsion	1674.55348367	Eh
Electronic Energy	-2721.69185219	Eh
One Electron Energy	-4733.60454333	Eh
Two Electron Energy	2011.91269114	Eh
Potential Energy	-2089.12127695	Eh
Kinetic Energy	1041.98290843	Eh
Virial Ratio	2.00494774
Dispersion correction	-0.081516042	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.92597	-6.51452	3.41145
y	-2.53912	2.48298	-0.05614
z	-2.99326	0.94717	-2.04609
μ [Debye]			10.11227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13836852	Eh
Final Single Point Energy	-1047.22510847
Nuclear Repulsion	1674.55348367	Eh
Zero point vibrational energy	0.32352903	Eh
Dispersion correction	-0.081516042	Eh


Total enthalpy	-1046.87798724	Eh
Final Gibbs free energy	-1046.94244358	Eh

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