triticonazole_Z_CONF12_gas

Title:	triticonazole_Z_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205605
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_CONF12_gas
Cl	6.175319	0.532149	-0.320783
O	-2.190324	1.009397	2.196354
N	-2.470908	-1.868435	0.016764
N	-3.502251	-2.187674	-0.771498
N	-1.655686	-3.269382	-1.434951
C	-2.986837	1.317447	-0.131805
C	-2.145752	0.494157	0.890561
C	-2.380837	0.912706	-1.481641
C	-0.756318	0.498895	0.267052
C	-0.883365	0.683642	-1.220266
C	-2.614239	-0.960745	1.127296
C	-2.727147	2.812910	0.096040
C	-4.486347	1.065545	-0.051032
C	0.344125	0.420147	1.021502
C	1.751667	0.438065	0.628479
C	-1.377563	-2.529983	-0.391176
C	2.217998	0.230074	-0.672489
C	2.707373	0.661066	1.624917
C	-2.968110	-3.024826	-1.627408
C	3.570480	0.257271	-0.965907
C	4.060831	0.697299	1.346487
C	4.488580	0.496139	0.043704
H	-2.550166	1.678603	-2.240300
H	-2.850392	0.003162	-1.854682
H	-0.277014	1.534341	-1.545836
H	-0.521781	-0.181468	-1.780787
H	-3.657860	-0.984726	1.436431
H	-2.018666	-1.348513	1.954962
H	-1.663810	3.069267	0.098701
H	-3.187909	3.389647	-0.706848
H	-3.169210	3.170552	1.028007
H	-5.018383	1.731912	-0.732575
H	-4.750151	0.045031	-0.326357
H	-4.864469	1.262359	0.954317
H	-1.799411	1.887733	2.191943
H	0.188690	0.351956	2.095551
H	-0.418457	-2.439378	0.095764
H	1.529230	0.019146	-1.475930
H	2.380934	0.813970	2.646484
H	-3.548239	-3.481590	-2.413693
H	3.909276	0.085331	-1.978144
H	4.778460	0.876498	2.135005

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	1.726046
O2	C7	1.404477
O2	H35	0.961409
N3	C11	1.441432
N3	C16	1.341441
N3	N4	1.336764
N4	C19	1.310997
N5	C19	1.348816
N5	C16	1.309019
C6	C7	1.558994
C6	C12	1.534849
C6	C8	1.533985
C6	C13	1.522665
C7	C11	1.546694
C7	C9	1.522929
C8	C10	1.537273
C8	H23	1.091253
C8	H24	1.089455
C9	C10	1.504123
C9	C14	1.336552
C10	H25	1.094233
C10	H26	1.092402
C11	H28	1.090918
C11	H27	1.088708
C12	H29	1.093806
C12	H31	1.091737
C12	H30	1.090668
C13	H34	1.091988
C13	H32	1.091608
C13	H33	1.089424
C14	C15	1.461493
C14	H36	1.087378
C15	C18	1.398568
C15	C17	1.397585
C16	H37	1.079446
C17	C20	1.384211
C17	H38	1.079078
C18	C21	1.382275
C18	H39	1.083301
C19	H40	1.078623
C20	C22	1.385381
C20	H41	1.081189
C21	C22	1.385885
C21	H42	1.081140

Total SCF energy

	Value	Units
Total Energy	-1359.59776622	Eh
Nuclear Repulsion	1941.79660353	Eh
Electronic Energy	-3301.39436975	Eh
One Electron Energy	-5714.06731305	Eh
Two Electron Energy	2412.67294330	Eh
Potential Energy	-2714.58360037	Eh
Kinetic Energy	1354.98583415	Eh
Virial Ratio	2.00340368
Dispersion correction	-0.024264998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.11843	33.81255	-0.30588
y	10.16214	-9.08214	1.08000
z	0.12848	0.30577	0.43425
μ [Debye]			3.05918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59776622	Eh
Final Single Point Energy	-1359.62203122
Nuclear Repulsion	1941.79660353	Eh
Dispersion correction	-0.024264998	Eh

Report data

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