triadimenol_RR_CONF20_water

Title:	triadimenol_RR_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467051
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H19ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
triadimenol_RR_CONF20_water
Cl	5.674751	1.233150	0.217146
O	-2.364481	0.193014	-1.797647
O	0.168149	-0.434249	-0.892524
N	-1.492484	-1.480652	0.279928
N	-1.549482	-1.933572	1.546133
N	-2.416293	-3.373298	0.165483
C	-2.970178	1.382449	0.279118
C	-1.863834	0.815655	-0.639292
C	-0.889841	-0.179588	-0.008043
C	-3.722028	2.447474	-0.528917
C	-3.977586	0.332853	0.749586
C	-2.326672	2.065763	1.486273
C	-2.009107	-2.347240	-0.565820
C	1.425413	0.000437	-0.586019
C	-2.125213	-3.088035	1.458168
C	1.683674	1.144224	0.158894
C	2.475846	-0.749515	-1.101266
C	2.996246	1.519012	0.409182
C	3.784356	-0.367186	-0.863226
C	4.037404	0.762685	-0.099966
H	-1.223801	1.670446	-0.904252
H	-0.538669	0.181632	0.958131
H	-3.042284	3.200840	-0.934164
H	-4.287936	2.020314	-1.359218
H	-4.440081	2.961945	0.111251
H	-3.568019	-0.345266	1.498263
H	-4.371453	-0.263675	-0.075147
H	-4.828017	0.830574	1.219342
H	-3.083020	2.604599	2.058966
H	-1.568857	2.791420	1.180256
H	-1.857190	1.357694	2.171551
H	-2.713048	0.865856	-2.391812
H	-2.074193	-2.273653	-1.637721
H	-2.343159	-3.744087	2.283507
H	0.886710	1.767032	0.545010
H	2.271217	-1.635705	-1.687826
H	3.191946	2.407181	0.994181
H	4.596672	-0.957559	-1.264534
H	-2.854952	-4.215425	-0.192283

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	C20	1.732860
O2	C8	1.407166
O2	H32	0.962937
O3	C9	1.402320
O3	C14	1.365141
N4	C9	1.462489
N4	N5	1.345979
N4	C13	1.316497
N5	C15	1.293054
N6	C15	1.355410
N6	H39	1.014690
N6	C13	1.324160
C7	C8	1.545551
C7	C11	1.529007
C7	C12	1.529131
C7	C10	1.533779
C8	H21	1.100233
C8	C9	1.528936
C9	H22	1.089630
C10	H25	1.090915
C10	H23	1.092629
C10	H24	1.091841
C11	H28	1.091618
C11	H27	1.091403
C11	H26	1.090004
C12	H29	1.091047
C12	H30	1.092936
C12	H31	1.091504
C13	H33	1.076394
C14	C17	1.389718
C14	C16	1.389188
C15	H34	1.076610
C16	C18	1.387788
C16	H35	1.082648
C17	C19	1.383849
C17	H36	1.082247
C18	H37	1.081373
C18	C20	1.383934
C19	H38	1.081409
C19	C20	1.386798

Solvation input


CPCM Dielectric	-0.11734226Eh
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	-1319.77073265	Eh
Nuclear Repulsion	1737.67874680	Eh
Electronic Energy	-3057.44947946	Eh
One Electron Energy	-5235.69762592	Eh
Two Electron Energy	2178.24814646	Eh
Potential Energy	-2635.01990331	Eh
Kinetic Energy	1315.24917066	Eh
Virial Ratio	2.00343780

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-38.43140	33.08288	-5.34853
y	7.01386	-10.97853	-3.96467
z	2.26490	-2.49585	-0.23095
μ [Debye]			16.93278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77073265	Eh
Dispersion correction	-0.02069017	Eh
Final Single Point Energy	-1319.79142282	Eh
CPCM Dielectric	-0.11734226	Eh
Nuclear Repulsion	1737.6787468	Eh

Report data

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