triticonazole_E_CONF14_water

Title:	triticonazole_E_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205627
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_E_CONF14_water
O	0.999286	0.707824	-1.237585
N	0.826789	-2.080503	-0.572299
N	0.684700	-2.900352	0.472394
N	-1.151775	-2.949026	-0.815502
C	3.343628	0.816607	-0.414116
C	1.936543	0.142289	-0.361243
C	4.028725	0.234538	0.830961
C	1.615090	0.224794	1.117097
C	2.909959	0.031065	1.869419
C	2.039075	-1.327322	-0.792979
C	3.181623	2.330386	-0.250011
C	4.118431	0.544470	-1.695796
C	0.455141	0.474131	1.718129
C	-0.276412	-2.111769	-1.319055
C	-0.512346	-3.392541	0.282024
H	4.816277	0.895097	1.195642
H	4.511779	-0.715203	0.591666
H	2.983289	0.736350	2.697632
H	2.956915	-0.967765	2.308873
H	2.835288	-1.847524	-0.265692
H	2.269901	-1.376433	-1.857253
H	4.163520	2.798863	-0.168202
H	2.687213	2.788561	-1.109307
H	2.620719	2.604233	0.646936
H	5.067288	1.084253	-1.680874
H	4.358457	-0.511051	-1.829868
H	3.568662	0.880988	-2.577135
H	0.802162	1.608663	-0.963234
H	-0.391039	-1.538268	-2.224036
H	-0.940131	-4.110961	0.963808
C	-0.874022	0.710436	1.113466
C	-3.422783	1.155012	0.084887
C	-1.860883	-0.267698	1.200326
C	-1.207274	1.930892	0.529072
C	-2.470926	2.158739	0.005713
C	-3.130811	-0.058227	0.685767
H	-1.637558	-1.214738	1.673642
H	-0.477955	2.731813	0.493320
H	-2.706514	3.110365	-0.450527
H	-3.879134	-0.835974	0.753320
Cl	-5.006752	1.426193	-0.567577
H	0.464227	0.492339	2.806234

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.402232
O1	H28	0.962100
N2	C10	1.444167
N2	N3	1.335562
N2	C14	1.332544
N3	C15	1.308209
N4	C15	1.345414
N4	C14	1.311802
C5	C6	1.561214
C5	C7	1.535701
C5	C11	1.531242
C5	C12	1.522196
C6	C10	1.535143
C6	C8	1.515133
C7	C9	1.539946
C7	H17	1.092067
C7	H16	1.090673
C8	C9	1.510035
C8	C13	1.329996
C9	H19	1.092239
C9	H18	1.090294
C10	H21	1.090125
C10	H20	1.087473
C11	H24	1.092758
C11	H23	1.092133
C11	H22	1.091002
C12	H27	1.091901
C12	H25	1.091750
C12	H26	1.090739
C13	C31	1.479233
C13	H42	1.088295
C14	H29	1.077513
C15	H30	1.078868
C31	C34	1.393587
C31	C33	1.392187
C32	Cl41	1.734418
C32	C35	1.385557
C32	C36	1.385010
C33	C36	1.386134
C33	H37	1.082029
C34	C35	1.386591
C34	H38	1.083817
C35	H39	1.081318
C36	H40	1.081407

Solvation input


CPCM Dielectric	-0.02916287Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1359.60921487	Eh
Nuclear Repulsion	2014.51857886	Eh
Electronic Energy	-3374.12779373	Eh
One Electron Energy	-5860.48262939	Eh
Two Electron Energy	2486.35483566	Eh
Potential Energy	-2714.61752585	Eh
Kinetic Energy	1355.00831098	Eh
Virial Ratio	2.00339548
Dispersion correction	-0.026290051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.89867	-36.18264	2.71603
y	4.22054	-2.87539	1.34515
z	1.48562	-1.20051	0.28511
μ [Debye]			7.73791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60921487	Eh
Final Single Point Energy	-1359.63550493
CPCM Dielectric	-0.02916287	Eh
Nuclear Repulsion	2014.51857886	Eh
Dispersion correction	-0.026290051	Eh

Report data

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