/YGG YGG-H_tc_026_OptFreq

Title:	/YGG YGG-H_tc_026_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303879
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_tc_026_OptFreq
N	-0.974526	1.977873	-2.952969
H	-0.809339	1.962636	-3.952622
C	-1.798803	3.066745	-2.474037
C	-2.197655	3.912955	-3.669337
H	-2.712779	2.714863	-1.988475
H	-1.267160	3.708312	-1.766542
O	-1.858117	3.677309	-4.796485
C	-0.405025	1.028026	-2.211489
C	-0.671087	1.076756	-0.696387
O	0.298165	0.142379	-2.704000
N	0.018320	-0.022303	-0.057353
H	-1.740575	1.008327	-0.495804
H	-0.311540	2.021874	-0.290390
H	-0.416221	-0.922862	-0.175455
C	1.375219	-0.001592	-0.147045
C	2.072453	-1.346668	-0.374231
O	2.038588	1.011801	-0.203197
H	1.374723	-2.184345	-0.382315
O	-2.964600	4.936415	-3.294438
H	-3.196262	5.450055	-4.080714
N	2.553574	-1.188395	-1.795073
H	3.002421	-2.044102	-2.123165
H	1.752388	-0.889665	-2.386477
H	3.237789	-0.429272	-1.815719
C	3.258015	-1.617072	0.546301
H	2.861135	-1.840402	1.539035
H	3.844331	-0.699845	0.632409
C	4.105250	-2.752624	0.022535
C	5.354555	-2.510882	-0.540207
C	3.632283	-4.067945	0.043218
C	6.117966	-3.544646	-1.069771
H	5.757912	-1.502754	-0.546762
C	4.378307	-5.106951	-0.480969
H	2.671359	-4.290540	0.497660
C	5.630510	-4.847752	-1.041361
H	7.095979	-3.337146	-1.490822
H	4.019295	-6.127996	-0.452589
O	6.316893	-5.905124	-1.532986
H	7.178362	-5.629453	-1.856559

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	1.447222
N1	C8	1.332792
N1	H2	1.013324
C3	C4	1.517859
C3	H5	1.093135
C3	H6	1.093070
C4	O19	1.332751
C4	O7	1.200532
C8	C9	1.539057
C8	O10	1.233456
C9	N11	1.446229
C9	H12	1.090285
C9	H13	1.089658
N11	C15	1.360018
N11	H14	1.006867
C15	C16	1.531985
C15	O17	1.212508
C16	C25	1.525141
C16	N21	1.508416
C16	H18	1.090227
O19	H20	0.967328
N21	H23	1.039662
N21	H24	1.022176
N21	H22	1.020462
C25	C28	1.510502
C25	H26	1.092205
C25	H27	1.092010
C28	C30	1.397925
C28	C29	1.391359
C29	C31	1.389929
C29	H32	1.085846
C30	C33	1.382338
C30	H34	1.086021
C31	C35	1.391584
C31	H36	1.084827
C33	C35	1.396150
C33	H37	1.082695
C35	O38	1.353090
O38	H39	0.960637

Total SCF energy

	Value	Units
Total Energy	-1047.14181713	Eh
Nuclear Repulsion	1623.40542944	Eh
Electronic Energy	-2670.54724657	Eh
One Electron Energy	-4631.22658828	Eh
Two Electron Energy	1960.67934171	Eh
Potential Energy	-2089.12738479	Eh
Kinetic Energy	1041.98556766	Eh
Virial Ratio	2.00494848
Dispersion correction	-0.081249569	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.51333	-3.08625	-0.57293
y	-4.06823	4.04095	-0.02728
z	4.84678	-4.70498	0.14180
μ [Debye]			1.50180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14181713	Eh
Final Single Point Energy	-1047.22774974
Nuclear Repulsion	1623.40542944	Eh
Zero point vibrational energy	0.32421038	Eh
Dispersion correction	-0.081249569	Eh


Total enthalpy	-1046.88065608	Eh
Final Gibbs free energy	-1046.9452043	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License