triticonazole_Z_CONF12_water

Title:	triticonazole_Z_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467074
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_CONF12_water
Cl	-5.974031	0.015899	0.121338
O	2.661144	0.017503	-1.585438
N	2.291038	-1.721277	0.568319
N	1.178130	-2.035851	1.238080
N	1.550173	-3.639521	-0.183065
C	3.067478	1.974028	-0.093841
C	2.411891	0.581507	-0.325470
C	2.304117	2.477152	1.136646
C	0.946202	0.837361	-0.014836
C	0.862976	1.973280	0.967209
C	2.973591	-0.443040	0.679001
C	2.764908	2.872891	-1.295457
C	4.573478	1.929973	0.123479
C	-0.029600	0.122913	-0.585704
C	-1.475177	0.170581	-0.376123
C	2.484211	-2.707300	-0.293099
C	-2.133550	1.006935	0.532580
C	-2.262454	-0.712119	-1.125743
C	0.750098	-3.192483	0.771753
C	-3.509704	0.963717	0.683239
C	-3.637963	-0.768091	-0.985949
C	-4.254835	0.076439	-0.076748
H	2.353471	3.563115	1.221834
H	2.747142	2.072965	2.049610
H	0.213510	2.760515	0.577074
H	0.430346	1.661026	1.920819
H	2.887177	-0.106602	1.710674
H	4.024518	-0.648834	0.481253
H	1.699428	2.928143	-1.530223
H	3.102221	3.888396	-1.084203
H	3.287678	2.541646	-2.194258
H	4.850966	1.405617	1.038968
H	5.087399	1.449894	-0.711765
H	4.967285	2.944340	0.206614
H	2.167776	0.507521	-2.254181
H	0.270218	-0.632273	-1.308431
H	3.325674	-2.728182	-0.966141
H	-1.587104	1.704543	1.147542
H	-1.784167	-1.376542	-1.834928
H	-0.133043	-3.678406	1.153132
H	-3.992763	1.619651	1.394815
H	-4.217291	-1.464030	-1.577488
H	0.790801	-1.428875	1.955344

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	1.731629
O2	C7	1.402764
O2	H35	0.964752
N3	C11	1.453279
N3	C16	1.323480
N3	N4	1.336451
N4	H43	1.016322
N4	C19	1.318510
N5	C16	1.324224
N5	C19	1.323496
C6	C13	1.522237
C6	C12	1.530812
C6	C8	1.532955
C6	C7	1.556458
C7	C11	1.540833
C7	C9	1.519934
C8	H24	1.092310
C8	H23	1.090417
C8	C10	1.536061
C9	C14	1.337354
C9	C10	1.503879
C10	H26	1.092723
C10	H25	1.092589
C11	H28	1.088992
C11	H27	1.088580
C12	H29	1.092436
C12	H30	1.090715
C12	H31	1.091263
C13	H33	1.091890
C13	H34	1.091300
C13	H32	1.090903
C14	C15	1.461468
C14	H36	1.087442
C15	C17	1.399530
C15	C18	1.400319
C16	H37	1.077721
C17	C20	1.385051
C17	H38	1.078628
C18	H39	1.083125
C18	C21	1.383727
C19	H40	1.077733
C20	C22	1.385663
C20	H41	1.081636
C21	C22	1.385788
C21	H42	1.081605

Solvation input


CPCM Dielectric	-0.12196534Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1360.06475593	Eh
Nuclear Repulsion	1976.05629460	Eh
Electronic Energy	-3336.12105054	Eh
One Electron Energy	-5759.88675060	Eh
Two Electron Energy	2423.76570006	Eh
Potential Energy	-2715.35043783	Eh
Kinetic Energy	1355.28568190	Eh
Virial Ratio	2.00352625

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	36.58128	-32.55612	4.02516
y	15.84863	-17.08044	-1.23181
z	1.14797	1.08120	2.22917
μ [Debye]			12.10719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.06475593	Eh
Dispersion correction	-0.02478035	Eh
Final Single Point Energy	-1360.08953629	Eh
CPCM Dielectric	-0.12196534	Eh
Nuclear Repulsion	1976.0562946	Eh

Report data

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