triadimenol_RS_CONF21_water

Title:	triadimenol_RS_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205678
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF21_water
Cl	-5.382695	-0.704287	-0.126648
O	3.110412	0.073412	-1.116825
O	0.447907	-0.393088	-0.602269
N	1.198583	1.649310	0.205148
N	1.224420	2.452574	1.272390
N	1.173403	3.654395	-0.620243
C	2.945704	-1.778023	0.504036
C	2.701683	-0.283966	0.181787
C	1.265754	0.203793	0.354684
C	4.464557	-1.973716	0.580622
C	2.346358	-2.118550	1.868827
C	2.390756	-2.730355	-0.555090
C	1.175060	2.376102	-0.913532
C	-0.901211	-0.408322	-0.424789
C	1.208452	3.639984	0.725693
C	-1.618191	-1.145045	-1.363384
C	-1.571267	0.242234	0.603957
C	-2.994467	-1.237581	-1.274883
C	-2.954391	0.146213	0.692592
C	-3.657649	-0.589881	-0.242365
H	3.267717	0.285939	0.932971
H	0.935114	-0.006457	1.375093
H	4.701702	-3.002364	0.856748
H	4.956522	-1.781326	-0.374727
H	4.917684	-1.320139	1.329317
H	1.255026	-2.145010	1.851959
H	2.653656	-1.408110	2.640211
H	2.679079	-3.106951	2.190147
H	2.755762	-2.486011	-1.552697
H	1.302668	-2.743097	-0.587629
H	2.716059	-3.748935	-0.334310
H	4.062415	0.203084	-1.114501
H	1.143673	1.956115	-1.904901
H	1.219010	4.536313	1.325120
H	-1.095512	-1.651355	-2.164352
H	-1.059468	0.834058	1.349750
H	-3.541198	-1.814953	-2.007500
H	-3.468357	0.655698	1.495832

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	C20	1.732704
O2	C8	1.407541
O2	H32	0.960797
O3	C9	1.393162
O3	C14	1.360827
N4	C9	1.454783
N4	N5	1.336004
N4	C13	1.334251
N5	C15	1.307316
N6	C15	1.346469
N6	C13	1.311508
C7	C8	1.547772
C7	C10	1.533322
C7	C11	1.528996
C7	C12	1.528611
C8	C9	1.526334
C8	H21	1.099756
C9	H22	1.093052
C10	H25	1.092260
C10	H24	1.091666
C10	H23	1.091146
C11	H27	1.092790
C11	H26	1.091783
C11	H28	1.091277
C12	H31	1.091820
C12	H29	1.090024
C12	H30	1.088649
C13	H33	1.077120
C14	C16	1.392042
C14	C17	1.389430
C15	H34	1.078346
C16	C18	1.382220
C16	H35	1.082170
C17	C19	1.389283
C17	H36	1.080926
C18	C20	1.387595
C18	H37	1.081203
C19	C20	1.382227
C19	H38	1.081171

Solvation input


CPCM Dielectric	-0.02990970Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1319.32075014	Eh
Nuclear Repulsion	1730.25565238	Eh
Electronic Energy	-3049.57640252	Eh
One Electron Energy	-5241.08945377	Eh
Two Electron Energy	2191.51305125	Eh
Potential Energy	-2634.29066877	Eh
Kinetic Energy	1314.96991863	Eh
Virial Ratio	2.00330869
Dispersion correction	-0.020142312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.68197	-33.00528	1.67669
y	-14.39475	12.95599	-1.43876
z	5.43194	-4.81850	0.61344
μ [Debye]			5.82822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32075014	Eh
Final Single Point Energy	-1319.34089245
CPCM Dielectric	-0.0299097	Eh
Nuclear Repulsion	1730.25565238	Eh
Dispersion correction	-0.020142312	Eh

Report data

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