triadimenol_RR_CONF15_octanol

Title:	triadimenol_RR_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205769
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_CONF15_octanol
Cl	-5.620365	-0.142907	0.551973
O	2.712850	-0.860350	-1.557254
O	0.065894	-0.966198	-0.596576
N	1.173954	1.061363	-0.318397
N	1.158800	2.042621	0.591146
N	1.194312	2.894150	-1.475826
C	3.558376	-0.944095	0.754934
C	2.375286	-1.136955	-0.222379
C	1.110237	-0.329897	0.089649
C	4.081428	0.490450	0.801699
C	3.137513	-1.388379	2.157524
C	4.692704	-1.862492	0.284493
C	1.188307	1.586328	-1.550613
C	-1.227217	-0.704806	-0.274397
C	1.179952	3.120721	-0.146346
C	-1.640458	0.184404	0.710661
C	-2.176735	-1.412909	-1.007691
C	-2.996545	0.353039	0.961415
C	-3.525083	-1.243703	-0.756508
C	-3.930563	-0.358214	0.232032
H	2.063148	-2.185708	-0.111170
H	0.934207	-0.320304	1.167459
H	4.297513	0.879602	-0.194868
H	3.386449	1.174019	1.288771
H	5.013044	0.527461	1.370805
H	2.736480	-2.404979	2.157511
H	2.384729	-0.735550	2.603454
H	3.995492	-1.379533	2.831980
H	5.124154	-1.538644	-0.664513
H	4.362627	-2.898788	0.171569
H	5.505071	-1.861460	1.013322
H	3.218092	-1.597347	-1.912655
H	1.180342	0.998532	-2.452846
H	1.179491	4.108127	0.288439
H	-0.944416	0.766646	1.297995
H	-1.854875	-2.103288	-1.777038
H	-3.308160	1.046953	1.730282
H	-4.251456	-1.802574	-1.330702

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	1.733248
O2	C8	1.404404
O2	H32	0.961636
O3	C9	1.402297
O3	C14	1.358036
N4	C9	1.451264
N4	C13	1.339459
N4	N5	1.338045
N5	C15	1.306385
N6	C15	1.348724
N6	C13	1.309972
C7	C8	1.546621
C7	C12	1.533450
C7	C11	1.530285
C7	C10	1.527642
C8	C9	1.532662
C8	H21	1.099855
C9	H22	1.092132
C10	H25	1.092319
C10	H23	1.091457
C10	H24	1.089725
C11	H26	1.092842
C11	H27	1.091661
C11	H28	1.091374
C12	H30	1.093440
C12	H29	1.091622
C12	H31	1.091390
C13	H33	1.076844
C14	C17	1.393095
C14	C16	1.389893
C15	H34	1.078892
C16	C18	1.389348
C16	H35	1.080945
C17	C19	1.381943
C17	H36	1.082641
C18	C20	1.382125
C18	H37	1.081562
C19	C20	1.387702
C19	H38	1.081505

Solvation input


CPCM Dielectric	-0.02543576Eh
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	-1319.32840236	Eh
Nuclear Repulsion	1728.16408075	Eh
Electronic Energy	-3047.49248311	Eh
One Electron Energy	-5237.08291259	Eh
Two Electron Energy	2189.59042949	Eh
Potential Energy	-2634.26921742	Eh
Kinetic Energy	1314.94081506	Eh
Virial Ratio	2.00333672
Dispersion correction	-0.020173542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.46652	-38.96868	1.49784
y	-8.36930	6.35007	-2.01923
z	6.22391	-5.78419	0.43972
μ [Debye]			6.48741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32840236	Eh
Final Single Point Energy	-1319.3485759
CPCM Dielectric	-0.02543576	Eh
Nuclear Repulsion	1728.16408075	Eh
Dispersion correction	-0.020173542	Eh

Report data

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