/YGG YGG-H_tt_078_OptFreq

Title:	/YGG YGG-H_tt_078_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303521
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_078_OptFreq
N	-3.189682	1.655751	0.597036
H	-2.863928	2.560568	0.888728
C	-4.576386	1.315661	0.788553
C	-4.837147	0.614045	2.110711
H	-5.187895	2.217701	0.749214
H	-4.911469	0.654917	-0.011211
O	-4.025456	0.467929	2.991031
C	-2.291720	0.692361	0.295288
C	-0.842567	1.157346	0.173724
O	-2.595404	-0.469465	0.100304
N	-0.034251	-0.027043	-0.022557
H	-0.530829	1.684060	1.079261
H	-0.740484	1.844764	-0.668896
H	-0.553586	-0.897622	0.028979
C	1.285917	-0.000632	0.023850
C	2.021863	-1.352028	0.074011
O	1.981500	1.016150	0.055804
H	1.578794	-2.089607	-0.593311
O	-6.097762	0.188589	2.173252
H	-6.244856	-0.240182	3.026875
N	3.398842	-0.994441	-0.416747
H	4.133740	-1.474354	0.098653
H	3.526217	-1.161935	-1.412854
H	3.421799	0.043365	-0.242061
C	2.120322	-1.889134	1.514087
H	2.716800	-1.185381	2.102990
H	2.650522	-2.845829	1.488847
C	0.752467	-2.039633	2.124933
C	0.223244	-1.021964	2.913296
C	-0.055784	-3.130391	1.809291
C	-1.090987	-1.065439	3.346274
H	0.841971	-0.170955	3.182388
C	-1.370463	-3.191253	2.239513
H	0.341692	-3.946317	1.212577
C	-1.901660	-2.144492	2.991347
H	-1.498911	-0.264137	3.950922
H	-2.005748	-4.030812	1.988116
O	-3.196882	-2.223053	3.361239
H	-3.506122	-1.345535	3.620902

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	1.440586
N1	C8	1.351114
N1	H2	1.004935
C3	C4	1.519330
C3	H5	1.090489
C3	H6	1.090177
C4	O19	1.331944
C4	O7	1.206298
C8	C9	1.526772
C8	O10	1.216586
C9	N11	1.447300
C9	H12	1.092980
C9	H13	1.092233
N11	C15	1.321247
N11	H14	1.015023
C15	C16	1.539612
C15	O17	1.232356
C16	C25	1.540129
C16	N21	1.504920
C16	H18	1.088876
O19	H20	0.966516
N21	H24	1.052655
N21	H23	1.018090
N21	H22	1.017855
C25	C28	1.505593
C25	H26	1.094468
C25	H27	1.094082
C28	C30	1.393791
C28	C29	1.391849
C29	C31	1.384400
C29	H32	1.086025
C30	C33	1.384621
C30	H34	1.086181
C31	C35	1.395535
C31	H36	1.083553
C33	C35	1.393963
C33	H37	1.082426
C35	O38	1.349293
O38	H39	0.965967

Total SCF energy

	Value	Units
Total Energy	-1047.14077237	Eh
Nuclear Repulsion	1797.88954798	Eh
Electronic Energy	-2845.03032035	Eh
One Electron Energy	-4981.03278399	Eh
Two Electron Energy	2136.00246363	Eh
Potential Energy	-2089.14040274	Eh
Kinetic Energy	1041.99963037	Eh
Virial Ratio	2.00493392
Dispersion correction	-0.085711927	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.92138	-7.95554	3.96583
y	-0.66307	1.11914	0.45608
z	-3.95883	1.74524	-2.21359
μ [Debye]			11.60236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14077237	Eh
Final Single Point Energy	-1047.23251406
Nuclear Repulsion	1797.88954798	Eh
Zero point vibrational energy	0.32391348	Eh
Dispersion correction	-0.085711927	Eh


Total enthalpy	-1046.88552888	Eh
Final Gibbs free energy	-1046.94883185	Eh

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