triticonazole_Z_CONF1_gas

Title:	triticonazole_Z_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467079
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_CONF1_gas
Cl	-5.939659	-0.431441	-0.085947
O	2.641293	0.017683	1.651248
N	2.302561	1.834864	-0.478548
N	1.464003	2.162341	-1.470785
N	1.268410	3.552151	0.190637
C	3.046727	-1.866329	0.052824
C	2.433362	-0.469117	0.353406
C	2.335938	-2.241184	-1.256587
C	0.980016	-0.647848	-0.037127
C	0.925128	-1.624496	-1.178187
C	3.077503	0.603277	-0.543454
C	2.633410	-2.840313	1.160892
C	4.564956	-1.865690	-0.071489
C	-0.021245	-0.075099	0.637004
C	-1.460738	-0.172715	0.405246
C	2.190435	2.655821	0.538716
C	-2.032417	-0.486004	-0.829720
C	-2.322683	0.081109	1.475510
C	0.838485	3.213283	-1.055583
C	-3.405259	-0.564910	-0.984079
C	-3.695288	-0.000004	1.337597
C	-4.234375	-0.328141	0.102131
H	2.304992	-3.321380	-1.397219
H	2.881742	-1.845317	-2.116917
H	0.154641	-2.377259	-0.996950
H	0.661362	-1.140793	-2.122068
H	3.095677	0.316557	-1.591419
H	4.096420	0.819755	-0.222660
H	1.554074	-2.864375	1.327029
H	2.935707	-3.851848	0.890320
H	3.125019	-2.618038	2.110327
H	5.042174	-1.486730	0.833933
H	4.931128	-2.880824	-0.226851
H	4.922014	-1.276920	-0.918590
H	2.203584	-0.567059	2.279167
H	0.243872	0.519311	1.509090
H	2.736430	2.611972	1.465984
H	-1.410655	-0.649265	-1.697634
H	-1.910637	0.333821	2.445285
H	0.085373	3.750214	-1.607777
H	-3.831340	-0.806755	-1.947797
H	-4.343793	0.188172	2.181693
H	0.955727	4.331193	0.752518

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	1.718731
O2	C7	1.401643
O2	H35	0.963221
N3	N4	1.339759
N3	C11	1.456556
N3	C16	1.312009
N4	C19	1.291567
N5	C19	1.361151
N5	H43	1.010142
N5	C16	1.332177
C6	C12	1.532087
C6	C13	1.523310
C6	C8	1.536325
C6	C7	1.555239
C7	C11	1.539254
C7	C9	1.515479
C8	H24	1.093060
C8	H23	1.089752
C8	C10	1.541699
C9	C10	1.502954
C9	C14	1.336046
C10	H25	1.092314
C10	H26	1.092910
C11	H27	1.086632
C11	H28	1.089937
C12	H30	1.089860
C12	H29	1.092313
C12	H31	1.092022
C13	H32	1.091392
C13	H33	1.090283
C13	H34	1.091660
C14	C15	1.461294
C14	H36	1.088184
C15	C18	1.397441
C15	C17	1.396463
C16	H37	1.076968
C17	C20	1.383744
C17	H38	1.080054
C18	C21	1.381899
C18	H39	1.083563
C19	H40	1.077214
C20	C22	1.386847
C20	H41	1.081104
C21	H42	1.080957
C21	C22	1.387323

Total SCF energy

	Value	Units
Total Energy	-1359.98123730	Eh
Nuclear Repulsion	1976.97690199	Eh
Electronic Energy	-3336.95813929	Eh
One Electron Energy	-5764.25296757	Eh
Two Electron Energy	2427.29482828	Eh
Potential Energy	-2715.32821384	Eh
Kinetic Energy	1355.34697654	Eh
Virial Ratio	2.00341924

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	36.40686	-33.13667	3.27020
y	-11.29849	14.66585	3.36736
z	0.96429	-0.53775	0.42654
μ [Debye]			11.98026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.9812373	Eh
Dispersion correction	-0.02439448	Eh
Final Single Point Energy	-1360.00563178	Eh
Nuclear Repulsion	1976.97690199	Eh

Report data

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