triadimenol_RR_CONF26_octanol

Title:	triadimenol_RR_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205761
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_RR_CONF26_octanol
Cl	-5.664343	0.054877	0.373650
O	2.505622	-1.260805	-1.540537
O	0.026876	-1.067080	-0.442344
N	1.125010	0.959874	-0.093824
N	1.394083	1.354169	-1.343777
N	1.121557	3.126606	-0.009841
C	3.644262	-0.811626	0.597375
C	2.347331	-1.215887	-0.148197
C	1.075418	-0.445718	0.246805
C	4.225158	0.532616	0.152208
C	3.399506	-0.789339	2.107300
C	4.680878	-1.899808	0.294557
C	0.963684	2.031801	0.690367
C	-1.266924	-0.751021	-0.183083
C	1.381923	2.658187	-1.246710
C	-2.188568	-1.194073	-1.128529
C	-1.711276	-0.064036	0.939562
C	-3.538936	-0.955619	-0.956986
C	-3.067673	0.184634	1.107204
C	-3.973323	-0.258863	0.161642
H	2.133481	-2.245107	0.164728
H	0.938571	-0.503927	1.329760
H	4.378708	0.583024	-0.926958
H	3.621140	1.389464	0.451351
H	5.204695	0.675102	0.613721
H	4.347308	-0.695381	2.640579
H	2.922723	-1.708665	2.456985
H	2.779788	0.051250	2.427059
H	4.333110	-2.886995	0.609463
H	5.612218	-1.697337	0.827096
H	4.916434	-1.954388	-0.768729
H	2.445086	-0.363201	-1.896928
H	0.745975	1.968324	1.745315
H	1.567663	3.295008	-2.097198
H	-1.842846	-1.732447	-2.001730
H	-1.039442	0.274872	1.715221
H	-4.243545	-1.306221	-1.698892
H	-3.402317	0.723290	1.983225

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	1.732896
O2	C8	1.402029
O2	H32	0.967663
O3	C9	1.400163
O3	C14	1.356845
N4	C9	1.447127
N4	N5	1.338003
N4	C13	1.337912
N5	C15	1.307682
N6	C15	1.347981
N6	C13	1.309127
C7	C8	1.549624
C7	C12	1.533105
C7	C10	1.530556
C7	C11	1.529796
C8	C9	1.538489
C8	H21	1.096790
C9	H22	1.093118
C10	H25	1.092149
C10	H23	1.091200
C10	H24	1.090189
C11	H27	1.093052
C11	H28	1.092193
C11	H26	1.091578
C12	H29	1.092999
C12	H30	1.091781
C12	H31	1.090432
C13	H33	1.079047
C14	C16	1.392692
C14	C17	1.389147
C15	H34	1.078596
C16	C18	1.381948
C16	H35	1.082520
C17	C19	1.389156
C17	H36	1.080679
C18	C20	1.387620
C18	H37	1.081582
C19	C20	1.382382
C19	H38	1.081457

Solvation input


CPCM Dielectric	-0.02864000Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.32809254	Eh
Nuclear Repulsion	1734.82273176	Eh
Electronic Energy	-3054.15082429	Eh
One Electron Energy	-5249.86167765	Eh
Two Electron Energy	2195.71085336	Eh
Potential Energy	-2634.26812306	Eh
Kinetic Energy	1314.94003052	Eh
Virial Ratio	2.00333708
Dispersion correction	-0.020685882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.98840	-40.11598	0.87242
y	-5.77685	5.53443	-0.24242
z	6.53989	-4.98825	1.55164
μ [Debye]			4.56637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32809254	Eh
Final Single Point Energy	-1319.34877842
CPCM Dielectric	-0.02864	Eh
Nuclear Repulsion	1734.82273176	Eh
Dispersion correction	-0.020685882	Eh

Report data

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