/YGG YGG-H_tt_059_OptFreq

Title:	/YGG YGG-H_tt_059_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303539
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_059_OptFreq
N	-3.166650	1.607146	0.666568
H	-2.875809	2.569021	0.715655
C	-4.576505	1.298771	0.896762
C	-4.843195	0.803791	2.324105
H	-5.157682	2.203662	0.743950
H	-4.891865	0.542099	0.175572
O	-5.523997	1.410665	3.096095
C	-2.253891	0.655451	0.449574
C	-0.832914	1.128301	0.161198
O	-2.511656	-0.546668	0.467125
N	0.000330	-0.054294	0.101021
H	-0.482650	1.802070	0.945982
H	-0.807737	1.674672	-0.785060
H	-0.511718	-0.927582	0.141812
C	1.326326	0.000175	0.084083
C	2.069172	-1.342624	0.158239
O	1.992231	1.030544	0.062124
H	1.695049	-2.064116	-0.566731
O	-4.253125	-0.357053	2.645599
H	-3.755216	-0.705954	1.888181
N	3.481341	-0.996265	-0.201465
H	4.134218	-1.524222	0.388907
H	3.696558	-1.182005	-1.178483
H	3.535588	0.032387	-0.042531
C	2.034508	-1.925830	1.583435
H	1.022044	-2.289119	1.767874
H	2.221342	-1.120122	2.298201
C	3.055973	-3.022544	1.751360
C	2.874346	-4.270939	1.147019
C	4.231539	-2.795993	2.462106
C	3.833505	-5.258343	1.247402
H	1.957593	-4.482298	0.604841
C	5.207765	-3.781222	2.570998
H	4.383532	-1.847711	2.969807
C	5.010611	-5.016310	1.962312
H	3.689847	-6.230663	0.793322
H	6.110199	-3.590824	3.141761
O	5.907317	-6.024270	2.024077
H	6.660368	-5.780545	2.568884

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	1.461429
N1	C8	1.336390
N1	H2	1.006082
C3	C4	1.534092
C3	H6	1.091842
C3	H5	1.086253
C4	O19	1.341305
C4	O7	1.194887
C8	C9	1.525098
C8	O10	1.229569
C9	N11	1.447912
C9	H13	1.092959
C9	H12	1.092033
N11	C15	1.327222
N11	H14	1.013158
C15	C16	1.536369
C15	O17	1.227017
C16	C25	1.540297
C16	N21	1.497856
C16	H18	1.089082
O19	H20	0.971250
N21	H24	1.042270
N21	H22	1.026414
N21	H23	1.017537
C25	C28	1.508102
C25	H27	1.093144
C25	H26	1.091366
C28	C29	1.398823
C28	C30	1.392279
C29	C31	1.380228
C29	H32	1.085848
C30	C33	1.391241
C30	H34	1.086325
C31	C35	1.398304
C31	H36	1.082697
C33	C35	1.390975
C33	H37	1.084624
C35	O38	1.350511
O38	H39	0.960886

Total SCF energy

	Value	Units
Total Energy	-1047.13336452	Eh
Nuclear Repulsion	1608.36815184	Eh
Electronic Energy	-2655.50151636	Eh
One Electron Energy	-4600.66680753	Eh
Two Electron Energy	1945.16529117	Eh
Potential Energy	-2089.09647007	Eh
Kinetic Energy	1041.96310555	Eh
Virial Ratio	2.00496204
Dispersion correction	-0.079487773	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.07114	-5.72848	4.34265
y	-0.38550	0.63999	0.25449
z	-4.90341	2.16854	-2.73487
μ [Debye]			13.06071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13336452	Eh
Final Single Point Energy	-1047.21845539
Nuclear Repulsion	1608.36815184	Eh
Zero point vibrational energy	0.32390858	Eh
Dispersion correction	-0.079487773	Eh


Total enthalpy	-1046.8710343	Eh
Final Gibbs free energy	-1046.93552091	Eh

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