/YGG YGG-H_ct_070_OptFreq

Title:	/YGG YGG-H_ct_070_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303940
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_ct_070_OptFreq
N	-1.822217	-1.014684	2.095093
H	-1.666914	-0.023478	2.034781
C	-2.387546	-1.542294	3.321734
C	-1.963678	-0.786631	4.561534
H	-3.481967	-1.524230	3.293317
H	-2.084062	-2.580419	3.431754
O	-2.009126	-1.249556	5.668430
C	-1.416444	-1.835157	1.104632
C	-0.905901	-1.168317	-0.179574
O	-1.483501	-3.049077	1.148605
N	-0.041607	-0.009140	-0.017565
H	-1.776151	-0.856293	-0.759703
H	-0.409849	-1.944091	-0.758536
H	-0.455348	0.910854	-0.058914
C	1.294135	0.017083	0.006753
C	2.098137	-1.307293	-0.039019
O	1.935951	1.063723	0.017211
H	1.964588	-1.744364	-1.030285
O	-1.566974	0.470251	4.297065
H	-1.305390	0.879458	5.133875
N	3.527014	-0.829535	0.034987
H	4.105776	-1.176321	-0.725623
H	3.423563	0.217541	-0.014080
H	3.955825	-1.085582	0.923583
C	1.822773	-2.366025	1.025936
H	2.633465	-3.101767	0.962735
H	0.926737	-2.916501	0.738629
C	1.654971	-1.871065	2.448252
C	2.086164	-0.628500	2.908278
C	1.011980	-2.715916	3.352793
C	1.849886	-0.220131	4.212756
H	2.577458	0.087982	2.260568
C	0.772610	-2.324750	4.657554
H	0.660949	-3.686655	3.020473
C	1.166482	-1.056977	5.085963
H	2.162173	0.758540	4.554685
H	0.246051	-2.985694	5.336396
O	0.880993	-0.578073	6.320224
H	0.244821	-1.152296	6.759227

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	1.450040
N1	C8	1.348644
N1	H2	1.005110
C3	C4	1.512546
C3	H5	1.094939
C3	H6	1.087157
C4	O19	1.344273
C4	O7	1.200660
C8	C9	1.534443
C8	O10	1.216566
C9	N11	1.454972
C9	H12	1.091441
C9	H13	1.087699
N11	C15	1.336221
N11	H14	1.009594
C15	C16	1.549996
C15	O17	1.227800
C16	C25	1.526718
C16	N21	1.508449
C16	H18	1.091547
O19	H20	0.967537
N21	H23	1.053318
N21	H24	1.019334
N21	H22	1.016737
C25	C28	1.515297
C25	H26	1.096600
C25	H27	1.090160
C28	C30	1.394778
C28	C29	1.393384
C29	C31	1.387175
C29	H32	1.083626
C30	C33	1.383008
C30	H34	1.084432
C31	C35	1.389188
C31	H36	1.082698
C33	C35	1.394962
C33	H37	1.083945
C35	O38	1.354346
O38	H39	0.962897

Total SCF energy

	Value	Units
Total Energy	-1047.11533539	Eh
Nuclear Repulsion	1859.65791410	Eh
Electronic Energy	-2906.77324949	Eh
One Electron Energy	-5102.93319015	Eh
Two Electron Energy	2196.15994066	Eh
Potential Energy	-2089.09389039	Eh
Kinetic Energy	1041.97855500	Eh
Virial Ratio	2.00492983
Dispersion correction	-0.090759512	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.14209	-3.51088	2.63121
y	-2.55533	3.07522	0.51989
z	-8.86303	5.27080	-3.59223
μ [Debye]			11.39497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11533539	Eh
Final Single Point Energy	-1047.21253606
Nuclear Repulsion	1859.6579141	Eh
Zero point vibrational energy	0.32443742	Eh
Dispersion correction	-0.090759512	Eh


Total enthalpy	-1046.86420868	Eh
Final Gibbs free energy	-1046.92663779	Eh

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