triticonazole_Z_CONF5_gas

Title:	triticonazole_Z_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467069
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H21ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
triticonazole_Z_CONF5_gas
Cl	-6.572523	-1.580297	0.088232
O	1.734797	0.642289	1.475800
N	3.086331	2.118161	-0.467686
N	3.471333	2.440831	0.770109
N	4.868219	3.381338	-0.608899
C	2.603542	-1.083114	-0.109193
C	1.653687	0.120072	0.160212
C	1.971848	-1.698163	-1.363012
C	0.281787	-0.437852	-0.195107
C	0.457031	-1.569255	-1.170478
C	1.869139	1.345630	-0.744307
C	2.492175	-2.071071	1.058713
C	4.074918	-0.746941	-0.319330
C	-0.831596	0.034712	0.376865
C	-2.219356	-0.392213	0.237711
C	3.948921	2.712767	-1.281966
C	-3.152784	0.151288	1.126234
C	-2.686573	-1.308027	-0.709876
C	4.558286	3.191817	0.659060
C	-4.486793	-0.205227	1.091509
C	-4.019706	-1.669970	-0.759409
C	-4.918347	-1.122794	0.145329
H	2.290463	-2.730105	-1.510220
H	2.292448	-1.155109	-2.257501
H	0.024861	-2.490347	-0.769707
H	-0.048413	-1.382746	-2.120289
H	1.021084	2.023766	-0.633370
H	1.927768	1.053537	-1.791230
H	3.007551	-2.997353	0.805328
H	2.968487	-1.692383	1.964858
H	1.461266	-2.340342	1.299293
H	4.643994	-1.667061	-0.455436
H	4.252211	-0.149516	-1.214804
H	4.516448	-0.237796	0.539673
H	2.976639	1.994861	1.549583
H	-0.705252	0.852135	1.083505
H	3.880174	2.641827	-2.356711
H	-2.827482	0.869307	1.869377
H	-2.021892	-1.745392	-1.438108
H	5.094126	3.580611	1.511021
H	-5.187795	0.225341	1.792640
H	-4.362593	-2.376512	-1.502295
H	1.390898	-0.006941	2.100516

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.717227
O2	H43	0.964384
O2	C7	1.417766
N3	N4	1.335844
N3	C11	1.467951
N3	C16	1.326902
N4	C19	1.325812
N4	H35	1.025276
N5	C16	1.321028
N5	C19	1.318976
C6	C12	1.533775
C6	C13	1.523849
C6	C8	1.532770
C6	C7	1.556425
C7	C9	1.523037
C7	C11	1.538365
C8	H24	1.094442
C8	H23	1.089995
C8	C10	1.532435
C9	C14	1.337943
C9	C10	1.504038
C10	H26	1.091971
C10	H25	1.093526
C11	H28	1.088487
C11	H27	1.091500
C12	H29	1.089869
C12	H30	1.091502
C12	H31	1.092318
C13	H33	1.090973
C13	H32	1.090410
C13	H34	1.091817
C14	H36	1.087880
C14	C15	1.458597
C15	C17	1.398626
C15	C18	1.398187
C16	H37	1.079275
C17	C20	1.381263
C17	H38	1.083344
C18	C21	1.382281
C18	H39	1.078615
C19	H40	1.078945
C20	H41	1.080915
C20	C22	1.386876
C21	C22	1.387627
C21	H42	1.081042

Total SCF energy

	Value	Units
Total Energy	-1359.96981353	Eh
Nuclear Repulsion	1916.74353361	Eh
Electronic Energy	-3276.71334714	Eh
One Electron Energy	-5643.04002056	Eh
Two Electron Energy	2366.32667343	Eh
Potential Energy	-2715.29329156	Eh
Kinetic Energy	1355.32347802	Eh
Virial Ratio	2.00342821

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.81715	-29.27643	4.54072
y	-5.11523	7.02490	1.90967
z	-1.49789	1.74644	0.24855
μ [Debye]			12.53670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.96981353	Eh
Dispersion correction	-0.023391	Eh
Final Single Point Energy	-1359.99320454	Eh
Nuclear Repulsion	1916.74353361	Eh

Report data

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