triadimenol_RR_CONF11_octanol

Title:	triadimenol_RR_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466008
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_CONF11_octanol
Cl	-5.563973	-0.035296	0.583817
O	2.959536	-0.150577	-1.559920
O	0.047304	-0.563954	-1.025757
N	1.258126	1.139800	-0.034083
N	1.364150	1.750691	1.156327
N	1.462017	3.191933	-0.466493
C	3.298654	-1.554545	0.444979
C	2.345296	-1.030923	-0.652440
C	1.084127	-0.318089	-0.128735
C	2.575783	-2.626336	1.264612
C	4.491521	-2.214961	-0.252474
C	3.811650	-0.453251	1.369961
C	1.311115	2.001900	-1.026723
C	-1.246002	-0.417310	-0.586891
C	1.495633	3.005326	0.877081
C	-1.702593	-1.026079	0.574289
C	-2.114044	0.310542	-1.386371
C	-3.033636	-0.900395	0.937862
C	-3.449265	0.426118	-1.031032
C	-3.898955	-0.176265	0.132897
H	1.964036	-1.918583	-1.174993
H	0.847463	-0.631648	0.888247
H	3.261392	-3.074582	1.985571
H	1.734272	-2.231829	1.837925
H	2.196372	-3.431646	0.630981
H	5.123826	-2.716548	0.481804
H	5.124338	-1.493641	-0.772837
H	4.172540	-2.970899	-0.975038
H	4.575324	-0.856808	2.037880
H	3.026691	-0.040327	2.005015
H	4.270036	0.368665	0.816810
H	3.506550	-0.656284	-2.169931
H	1.230864	1.796769	-2.080754
H	1.610004	3.800271	1.594717
H	-1.044810	-1.619394	1.197017
H	-1.756446	0.774420	-2.296789
H	-3.388805	-1.378930	1.840456
H	-4.126745	0.987417	-1.660359
H	1.522782	4.075653	-0.960649

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	1.730747
O2	H32	0.962849
O2	C8	1.405639
O3	C9	1.392875
O3	C14	1.373590
N4	N5	1.342202
N4	C13	1.315811
N4	C9	1.471283
N5	C15	1.292043
N6	C15	1.356887
N6	C13	1.323936
N6	H39	1.014319
C7	C11	1.531510
C7	C10	1.530711
C7	C8	1.545121
C7	C12	1.526959
C8	H21	1.098345
C8	C9	1.540437
C9	H22	1.090221
C10	H23	1.091222
C10	H24	1.092000
C10	H25	1.092687
C11	H27	1.091576
C11	H26	1.091129
C11	H28	1.093293
C12	H31	1.091622
C12	H29	1.091866
C12	H30	1.090853
C13	H33	1.076801
C14	C16	1.388313
C14	C17	1.386519
C15	H34	1.077042
C16	H35	1.082816
C16	C18	1.385517
C17	C19	1.386520
C17	H36	1.082553
C18	H37	1.081581
C18	C20	1.386041
C19	H38	1.081706
C19	C20	1.385575

Solvation input


CPCM Dielectric	-0.10210916Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1319.77492717	Eh
Nuclear Repulsion	1746.32320976	Eh
Electronic Energy	-3066.09813693	Eh
One Electron Energy	-5252.92566602	Eh
Two Electron Energy	2186.82752909	Eh
Potential Energy	-2635.04243663	Eh
Kinetic Energy	1315.26750945	Eh
Virial Ratio	2.00342700

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.18823	-35.56754	3.62068
y	-10.53539	14.00030	3.46491
z	2.30682	-3.60702	-1.30020
μ [Debye]			13.15989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77492717	Eh
Dispersion correction	-0.02064541	Eh
Final Single Point Energy	-1319.79557258	Eh
CPCM Dielectric	-0.10210916	Eh
Nuclear Repulsion	1746.32320976	Eh

Report data

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