triticonazole_Z_CONF1_gas

Title:	triticonazole_Z_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205608
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF1_gas
Cl	5.982905	0.578078	-0.141279
O	-2.617540	0.152810	1.660560
N	-2.366594	-1.896442	-0.444952
N	-2.284729	-2.501665	0.743660
N	-1.148030	-3.663021	-0.791346
C	-2.957532	1.859098	-0.017967
C	-2.392503	0.453370	0.319989
C	-2.259927	2.180888	-1.348517
C	-0.934659	0.597519	-0.083105
C	-0.869578	1.519609	-1.271962
C	-3.044430	-0.629395	-0.574512
C	-2.503488	2.852385	1.055920
C	-4.476590	1.906262	-0.125129
C	0.068271	0.073090	0.620957
C	1.505197	0.193315	0.379275
C	-1.673422	-2.598455	-1.346217
C	2.070226	0.425267	-0.876220
C	2.377303	0.056974	1.462730
C	-1.544303	-3.556469	0.488341
C	3.439719	0.544544	-1.040918
C	3.746819	0.177101	1.315925
C	4.273839	0.427117	0.058583
H	-2.195656	3.256892	-1.515009
H	-2.831648	1.780415	-2.190133
H	-0.071061	2.253870	-1.141836
H	-0.640128	0.990027	-2.201421
H	-3.015535	-0.355842	-1.629080
H	-4.089959	-0.765698	-0.293244
H	-2.960511	2.636261	2.020089
H	-1.421733	2.846932	1.197517
H	-2.794808	3.863360	0.765194
H	-4.812163	2.929824	-0.299657
H	-4.862306	1.304497	-0.950209
H	-4.946702	1.561086	0.796823
H	-2.521624	-0.802144	1.793547
H	-0.190699	-0.469028	1.524794
H	-1.585327	-2.305622	-2.381066
H	1.441686	0.484519	-1.752512
H	1.971017	-0.140410	2.447147
H	-1.287640	-4.272153	1.253288
H	3.856914	0.718061	-2.023228
H	4.401085	0.074952	2.170597

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.727322
O2	C7	1.392160
O2	H35	0.968929
N3	C11	1.442794
N3	N4	1.336337
N3	C16	1.336259
N4	C19	1.313785
N5	C19	1.343869
N5	C16	1.310427
C6	C7	1.552270
C6	C8	1.536413
C6	C12	1.531668
C6	C13	1.523563
C7	C11	1.548393
C7	C9	1.519399
C8	C10	1.541500
C8	H24	1.093417
C8	H23	1.090704
C9	C10	1.505944
C9	C14	1.332891
C10	H26	1.094074
C10	H25	1.092566
C11	H28	1.091247
C11	H27	1.089853
C12	H31	1.091540
C12	H30	1.090996
C12	H29	1.088670
C13	H33	1.091629
C13	H32	1.091214
C13	H34	1.090939
C14	C15	1.462060
C14	H36	1.085301
C15	C18	1.397509
C15	C17	1.396183
C16	H37	1.079085
C17	C20	1.384508
C17	H38	1.080028
C18	C21	1.382590
C18	H39	1.083100
C19	H40	1.078528
C20	C22	1.385080
C20	H41	1.081246
C21	C22	1.386062
C21	H42	1.081186

Total SCF energy

	Value	Units
Total Energy	-1359.60173428	Eh
Nuclear Repulsion	1945.35075664	Eh
Electronic Energy	-3304.95249091	Eh
One Electron Energy	-5721.45083300	Eh
Two Electron Energy	2416.49834209	Eh
Potential Energy	-2714.59695070	Eh
Kinetic Energy	1354.99521642	Eh
Virial Ratio	2.00339966
Dispersion correction	-0.023354222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.78570	33.69827	-1.08743
y	13.61028	-12.98712	0.62316
z	-2.07141	1.31787	-0.75354
μ [Debye]			3.71716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60173428	Eh
Final Single Point Energy	-1359.6250885
Nuclear Repulsion	1945.35075664	Eh
Dispersion correction	-0.023354222	Eh

Report data

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