/YGG YGG-H_tc_049_OptFreq

Title:	/YGG YGG-H_tc_049_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303858
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_049_OptFreq
N	-1.373656	2.618195	2.601717
H	-1.017987	2.878772	3.508597
C	-2.117035	3.604452	1.835056
C	-3.475159	3.105707	1.336110
H	-2.305961	4.462336	2.482244
H	-1.565264	3.970254	0.968807
O	-3.960084	3.490402	0.315985
C	-0.794418	1.499818	2.079596
C	-1.179184	1.147602	0.634147
O	-0.039098	0.798696	2.721534
N	-0.424903	-0.004536	0.193888
H	-0.981741	1.989995	-0.028542
H	-2.242497	0.916002	0.570705
H	-0.789979	-0.921103	0.409232
C	0.891095	0.110366	0.033160
C	1.715341	-1.187785	-0.080245
O	1.494997	1.178492	-0.039543
H	1.429145	-1.736851	-0.976677
O	-4.089880	2.200385	2.121313
H	-3.544757	2.015192	2.895377
N	3.114544	-0.668739	-0.273776
H	3.534807	-0.952773	-1.154807
H	2.956348	0.379326	-0.256987
H	3.731490	-0.940470	0.489212
C	1.631139	-2.087546	1.160523
H	1.801299	-1.477281	2.051253
H	2.436436	-2.826884	1.095034
C	0.300464	-2.795640	1.267446
C	-0.080188	-3.741088	0.311526
C	-0.571961	-2.522220	2.316736
C	-1.298420	-4.388744	0.389379
H	0.590579	-3.992669	-0.505045
C	-1.798243	-3.167872	2.409272
H	-0.299206	-1.785507	3.063427
C	-2.165640	-4.103946	1.445601
H	-1.592739	-5.126291	-0.346325
H	-2.464495	-2.949191	3.237122
O	-3.341270	-4.770664	1.473834
H	-3.849959	-4.530190	2.252504

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	1.453645
N1	C8	1.363413
N1	H2	1.008381
C3	C4	1.530423
C3	H5	1.091105
C3	H6	1.090252
C4	O19	1.346861
C4	O7	1.193230
C8	C9	1.536692
C8	O10	1.214152
C9	N11	1.445749
C9	H13	1.090091
C9	H12	1.089847
N11	C15	1.330747
N11	H14	1.009826
C15	C16	1.541894
C15	O17	1.229177
C16	C25	1.534980
C16	N21	1.504869
C16	H18	1.089482
O19	H20	0.964692
N21	H23	1.060070
N21	H24	1.018141
N21	H22	1.016618
C25	C28	1.511134
C25	H27	1.095177
C25	H26	1.093059
C28	C29	1.397337
C28	C30	1.391723
C29	C31	1.381886
C29	H32	1.086282
C30	C33	1.388955
C30	H34	1.083831
C31	C35	1.395989
C31	H36	1.082525
C33	C35	1.392795
C33	H37	1.084919
C35	O38	1.351819
O38	H39	0.960687

Total SCF energy

	Value	Units
Total Energy	-1047.12674755	Eh
Nuclear Repulsion	1753.45091828	Eh
Electronic Energy	-2800.57766583	Eh
One Electron Energy	-4890.65425111	Eh
Two Electron Energy	2090.07658529	Eh
Potential Energy	-2090.00798591	Eh
Kinetic Energy	1042.88123836	Eh
Virial Ratio	2.00407094
Dispersion correction	-0.083996609	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.39081	-6.03870	4.35212
y	-3.52237	2.78925	-0.73311
z	-0.98209	0.69931	-0.28279
μ [Debye]			11.24106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12674755	Eh
Final Single Point Energy	-1047.21122749
Nuclear Repulsion	1753.45091828	Eh
Zero point vibrational energy	0.32362107	Eh
Dispersion correction	-0.083996609	Eh


Total enthalpy	-1046.8661197	Eh
Final Gibbs free energy	-1046.93462335	Eh

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