triadimenol_RR_CONF44_octanol

Title:	triadimenol_RR_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205753
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_CONF44_octanol
Cl	-5.384098	-0.753890	0.506193
O	3.479110	0.863475	0.467359
O	0.395010	-0.616922	-0.435886
N	1.071486	1.601506	-0.443944
N	1.093486	1.770683	-1.766404
N	0.897237	3.742018	-0.721586
C	3.085954	-1.556066	0.502393
C	2.714325	-0.175487	-0.098830
C	1.271820	0.291276	0.142494
C	4.613193	-1.688149	0.433578
C	2.643487	-1.674888	1.959665
C	2.495074	-2.705750	-0.318154
C	0.964248	2.783475	0.167637
C	-0.934037	-0.570813	-0.165787
C	0.979814	3.066929	-1.886332
C	-1.526184	0.246713	0.788449
C	-1.722264	-1.442258	-0.912853
C	-2.899088	0.186862	0.993068
C	-3.087304	-1.503073	-0.707063
C	-3.672012	-0.684006	0.248161
H	2.871997	-0.227330	-1.185495
H	1.104369	0.407571	1.219698
H	4.989351	-1.531476	-0.581347
H	5.127250	-0.992490	1.097736
H	4.914205	-2.693903	0.732479
H	3.035623	-2.593846	2.400420
H	1.557120	-1.718479	2.065164
H	3.009845	-0.845007	2.567290
H	1.413437	-2.783270	-0.236548
H	2.910773	-3.655105	0.026704
H	2.744487	-2.612186	-1.378031
H	4.324272	0.913791	0.013034
H	0.938336	2.893539	1.240706
H	0.951769	3.548196	-2.851615
H	-0.959422	0.936943	1.396883
H	-1.262041	-2.077337	-1.658890
H	-3.350233	0.827319	1.738562
H	-3.686985	-2.186571	-1.292470

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	1.732831
O2	C8	1.408868
O2	H32	0.960855
O3	C9	1.388576
O3	C14	1.356999
N4	C9	1.449395
N4	C13	1.335134
N4	N5	1.333419
N5	C15	1.306736
N6	C15	1.348776
N6	C13	1.309203
C7	C8	1.550992
C7	C10	1.534484
C7	C12	1.531081
C7	C11	1.527592
C8	C9	1.535228
C8	H21	1.099267
C9	H22	1.096327
C10	H23	1.093670
C10	H25	1.091554
C10	H24	1.090551
C11	H27	1.092348
C11	H26	1.092025
C11	H28	1.091847
C12	H31	1.092840
C12	H30	1.092249
C12	H29	1.087478
C13	H33	1.079010
C14	C17	1.392417
C14	C16	1.389084
C15	H34	1.078970
C16	C18	1.389358
C16	H35	1.080661
C17	C19	1.381804
C17	H36	1.082452
C18	C20	1.382284
C18	H37	1.081424
C19	C20	1.387518
C19	H38	1.081429

Solvation input


CPCM Dielectric	-0.02824231Eh
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	-1319.32781742	Eh
Nuclear Repulsion	1728.14832630	Eh
Electronic Energy	-3047.47614371	Eh
One Electron Energy	-5236.95179687	Eh
Two Electron Energy	2189.47565315	Eh
Potential Energy	-2634.28521056	Eh
Kinetic Energy	1314.95739314	Eh
Virial Ratio	2.00332362
Dispersion correction	-0.020043488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.82750	-34.31865	1.50885
y	-12.29764	11.13720	-1.16044
z	4.47468	-3.74601	0.72868
μ [Debye]			5.18066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32781742	Eh
Final Single Point Energy	-1319.34786091
CPCM Dielectric	-0.02824231	Eh
Nuclear Repulsion	1728.1483263	Eh
Dispersion correction	-0.020043488	Eh

Report data

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