/YGG YGG-H_tc_064_OptFreq

Title:	/YGG YGG-H_tc_064_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303616
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_064_OptFreq
N	-0.580044	1.372133	-2.833546
H	-0.980834	1.085977	-3.714312
C	0.646890	2.115188	-2.877656
C	1.882425	1.270024	-3.155328
H	0.590840	2.894665	-3.638365
H	0.841522	2.619840	-1.930217
O	2.001704	0.086428	-2.919327
C	-1.264333	0.884961	-1.759781
C	-0.736162	1.142260	-0.347189
O	-2.244662	0.184319	-1.898368
N	0.061480	-0.028473	0.002198
H	-1.598942	1.214856	0.311283
H	-0.114271	2.024117	-0.227467
H	-0.406051	-0.917709	-0.084141
C	1.398147	0.002608	-0.008944
C	2.103604	-1.355366	0.004288
O	2.084273	1.015402	-0.031121
H	1.538483	-2.112866	-0.538508
O	2.851798	2.016426	-3.674687
H	3.629353	1.469071	-3.845525
N	3.361656	-1.111844	-0.766257
H	4.022718	-1.879153	-0.622379
H	3.139701	-0.959247	-1.759355
H	3.745076	-0.225329	-0.417460
C	2.454161	-1.835264	1.418612
H	1.518991	-2.077251	1.926972
H	2.913410	-1.008790	1.967067
C	3.381659	-3.025252	1.372546
C	2.905152	-4.292891	1.042416
C	4.750547	-2.871659	1.600319
C	3.763480	-5.375817	0.939893
H	1.843239	-4.447693	0.877780
C	5.622411	-3.944220	1.497998
H	5.142887	-1.901721	1.892768
C	5.129466	-5.204255	1.166026
H	3.372509	-6.357596	0.694724
H	6.681619	-3.828308	1.689647
O	6.021597	-6.216683	1.083475
H	5.578383	-7.046426	0.888344

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	1.435076
N1	C8	1.363290
N1	H2	1.009092
C3	C4	1.522482
C3	H6	1.090961
C3	H5	1.090598
C4	O19	1.329110
C4	O7	1.212775
C8	C9	1.529897
C8	O10	1.212910
C9	N11	1.459082
C9	H12	1.087771
C9	H13	1.085704
N11	C15	1.337075
N11	H14	1.008355
C15	C16	1.530339
C15	O17	1.223525
C16	C25	1.534114
C16	N21	1.495238
C16	H18	1.089860
O19	H20	0.966113
N21	H23	1.028977
N21	H24	1.026927
N21	H22	1.022970
C25	C28	1.509452
C25	H27	1.093056
C25	H26	1.091573
C28	C30	1.396183
C28	C29	1.393899
C29	C31	1.385629
C29	H32	1.085692
C30	C33	1.386003
C30	H34	1.086387
C31	C35	1.395166
C31	H36	1.084830
C33	C35	1.393158
C33	H37	1.082629
C35	O38	1.351933
O38	H39	0.960723

Total SCF energy

	Value	Units
Total Energy	-1047.13709608	Eh
Nuclear Repulsion	1702.80804052	Eh
Electronic Energy	-2749.94513660	Eh
One Electron Energy	-4789.20836349	Eh
Two Electron Energy	2039.26322690	Eh
Potential Energy	-2089.13106542	Eh
Kinetic Energy	1041.99396935	Eh
Virial Ratio	2.00493585
Dispersion correction	-0.083116362	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.52252	-1.20546	1.31706
y	-0.96700	0.89923	-0.06777
z	3.21480	-3.85531	-0.64051
μ [Debye]			3.72656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13709608	Eh
Final Single Point Energy	-1047.22543075
Nuclear Repulsion	1702.80804052	Eh
Zero point vibrational energy	0.32466863	Eh
Dispersion correction	-0.083116362	Eh


Total enthalpy	-1046.87718763	Eh
Final Gibbs free energy	-1046.9412108	Eh

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