Triticonazole_0a

Title:	Triticonazole_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285142
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H21ClN3O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
Triticonazole_0a
C	-3.472837	1.863405	0.843641
C	-2.146559	1.633196	0.124654
C	-2.332347	1.880234	-1.378043
C	-1.055734	2.575370	0.660478
C	0.252997	1.982611	0.144305
C	0.004836	0.494376	0.157852
C	0.896599	-0.494260	0.139344
C	2.358444	-0.408734	0.023306
C	3.125953	-1.438816	0.569525
C	4.506725	-1.418239	0.512750
C	5.142385	-0.359352	-0.116674
Cl	6.865913	-0.323881	-0.200696
C	4.406096	0.665798	-0.688422
C	3.024652	0.637209	-0.615546
C	-1.485963	0.239699	0.399769
O	-1.599542	-0.148782	1.754713
C	-1.957870	-0.913649	-0.503401
N	-3.404859	-1.183155	-0.430195
C	-4.275526	-1.151099	-1.409801
N	-5.462124	-1.463206	-0.881010
C	-5.252577	-1.681746	0.447460
N	-4.000026	-1.517233	0.736399
H	-3.784136	2.900096	0.710550
H	-3.389471	1.690175	1.916183
H	-4.284050	1.242820	0.452017
H	-2.563126	2.931129	-1.553017
H	-3.168083	1.310490	-1.792051
H	-1.441079	1.641694	-1.959791
H	-1.068655	2.556225	1.751038
H	-1.217651	3.605080	0.341832
H	1.113366	2.245785	0.759565
H	0.465653	2.345952	-0.864168
H	0.534217	-1.506626	0.295783
H	2.632132	-2.269447	1.059815
H	5.090661	-2.216951	0.948666
H	4.913794	1.477317	-1.191205
H	2.467824	1.433181	-1.088453
H	-2.515842	-0.319584	1.982543
H	-1.464955	-1.833661	-0.197921
H	-1.735859	-0.721121	-1.549698
H	-4.071697	-0.921510	-2.442373
H	-6.022548	-1.954170	1.150149
H	-6.336170	-1.529257	-1.379416

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.526090
C1	H25	1.093875
C1	H23	1.090573
C1	H24	1.089635
C2	C15	1.566496
C2	C4	1.537758
C2	C3	1.534159
C3	H27	1.092916
C3	H28	1.090729
C3	H26	1.090071
C4	C5	1.526622
C4	H29	1.090805
C4	H30	1.089979
C5	C6	1.508844
C5	H32	1.092821
C5	H31	1.089973
C6	C15	1.531622
C6	C7	1.331535
C7	C8	1.468935
C7	H33	1.086590
C8	C9	1.395885
C8	C14	1.394977
C9	C10	1.382092
C9	H34	1.083601
C10	C11	1.386175
C10	H35	1.081178
C11	Cl12	1.725939
C11	C13	1.385623
C13	C14	1.383660
C13	H36	1.081254
C14	H37	1.080403
C15	C17	1.539033
C15	O16	1.414104
O16	H38	0.959524
C17	N18	1.473693
C17	H39	1.087523
C17	H40	1.086781
N18	N22	1.351582
N18	C19	1.310998
C19	N20	1.336056
C19	H41	1.077248
N20	C21	1.362535
N20	H43	1.008329
C21	N22	1.295930
C21	H42	1.077424

Total SCF energy

	Value	Units
Total Energy	-1359.96071505	Eh
Nuclear Repulsion	1902.13872223	Eh
Electronic Energy	-3262.09943728	Eh
One Electron Energy	-5615.52488035	Eh
Two Electron Energy	2353.42544307	Eh
Potential Energy	-2714.48009016	Eh
Kinetic Energy	1354.51937511	Eh
Virial Ratio	2.00401717
Dispersion correction	-0.023459989	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-35.42878	27.00036	-8.42841
y	12.38360	-13.85976	-1.47616
z	-2.30718	0.40705	-1.90013
μ [Debye]			22.27922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.96071505	Eh
Final Single Point Energy	-1359.9870661
Nuclear Repulsion	1902.13872223	Eh
Zero point vibrational energy	0.36313573	Eh
Dispersion correction	-0.023459989	Eh


Total enthalpy	-1359.60302129	Eh
Final Gibbs free energy	-1359.67010667	Eh

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