/YGG YGG-H_cc_102_OptFreq

Title:	/YGG YGG-H_cc_102_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304058
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_cc_102_OptFreq
N	-1.493298	-0.307170	-2.598459
H	-2.252945	-0.244814	-3.258788
C	-0.159581	-0.068826	-3.101636
C	0.652117	-1.330346	-3.350124
H	-0.255950	0.433697	-4.066086
H	0.422769	0.585063	-2.457519
O	1.792292	-1.492587	-2.964039
C	-1.867247	-0.939177	-1.439688
C	-0.815788	-1.211790	-0.354278
O	-3.008080	-1.287135	-1.250852
N	0.060609	-0.085543	-0.083965
H	-0.228379	-2.077054	-0.661299
H	-1.383946	-1.494611	0.531266
H	-0.371661	0.823663	0.006414
C	1.403367	-0.048084	-0.071286
C	2.198318	-1.354957	-0.010891
O	2.042020	0.994057	-0.053920
H	1.733502	-2.188688	-0.526198
O	-0.014472	-2.241529	-4.042964
H	0.555652	-3.006799	-4.202806
N	3.460396	-1.049447	-0.747413
H	4.209003	-1.678329	-0.444548
H	3.281330	-1.136025	-1.754067
H	3.686528	-0.067560	-0.534655
C	2.519988	-1.727692	1.444884
H	1.584444	-2.026062	1.922582
H	2.880035	-0.838076	1.966703
C	3.545798	-2.832524	1.503724
C	3.202257	-4.147020	1.173851
C	4.870608	-2.558982	1.831920
C	4.147276	-5.153976	1.169537
H	2.171756	-4.392861	0.935314
C	5.834184	-3.561787	1.831134
H	5.159332	-1.552845	2.121598
C	5.473891	-4.863674	1.498448
H	3.880902	-6.175426	0.928946
H	6.858407	-3.331091	2.103847
O	6.350889	-5.892190	1.477542
H	7.223295	-5.602040	1.756502

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	1.445267
N1	C8	1.371868
N1	H2	1.008457
C3	C4	1.520537
C3	H5	1.091778
C3	H6	1.087009
C4	O19	1.324622
C4	O7	1.214653
C8	C9	1.535578
C8	O10	1.207573
C9	N11	1.452437
C9	H12	1.089951
C9	H13	1.089486
N11	C15	1.343340
N11	H14	1.010783
C15	C16	1.530853
C15	O17	1.222390
C16	C25	1.536777
C16	N21	1.492864
C16	H18	1.084759
O19	H20	0.967589
N21	H24	1.029808
N21	H23	1.026115
N21	H22	1.023539
C25	C28	1.508775
C25	H27	1.092404
C25	H26	1.091999
C28	C29	1.398119
C28	C30	1.391998
C29	C31	1.380956
C29	H32	1.085942
C30	C33	1.390718
C30	H34	1.086088
C31	C35	1.397271
C31	H36	1.082682
C33	C35	1.391187
C33	H37	1.084724
C35	O38	1.351816
O38	H39	0.960780

Total SCF energy

	Value	Units
Total Energy	-1047.12842142	Eh
Nuclear Repulsion	1720.03284016	Eh
Electronic Energy	-2767.16126158	Eh
One Electron Energy	-4822.86396572	Eh
Two Electron Energy	2055.70270414	Eh
Potential Energy	-2089.10491886	Eh
Kinetic Energy	1041.97649744	Eh
Virial Ratio	2.00494438
Dispersion correction	-0.084270417	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.05757	-3.24141	1.81615
y	0.69614	-0.23480	0.46135
z	2.47571	-3.44199	-0.96628
μ [Debye]			5.35889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12842142	Eh
Final Single Point Energy	-1047.21756124
Nuclear Repulsion	1720.03284016	Eh
Zero point vibrational energy	0.32463972	Eh
Dispersion correction	-0.084270417	Eh


Total enthalpy	-1046.86952406	Eh
Final Gibbs free energy	-1046.93361329	Eh

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