triadimenol_RR_CONF18_octanol

Title:	triadimenol_RR_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205766
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_CONF18_octanol
Cl	-5.369488	-0.776255	0.577155
O	3.522457	0.734472	0.340736
O	0.361729	-0.531310	-0.602397
N	1.157590	1.644790	-0.393366
N	0.947480	2.652054	0.455671
N	1.176666	3.420371	-1.632935
C	2.982942	-1.658247	0.431546
C	2.685399	-0.265423	-0.185964
C	1.272227	0.276561	0.073695
C	2.253759	-2.778992	-0.315526
C	4.488850	-1.913622	0.280638
C	2.618460	-1.705850	1.914701
C	1.299374	2.116301	-1.635599
C	-0.956327	-0.515409	-0.271642
C	0.963722	3.696206	-0.329982
C	-1.530731	0.327597	0.672015
C	-1.748719	-1.434701	-0.954214
C	-2.892778	0.239592	0.933100
C	-3.103505	-1.517951	-0.695315
C	-3.670733	-0.677519	0.251869
H	2.818593	-0.350982	-1.275898
H	1.077742	0.317413	1.149793
H	2.407894	-2.715059	-1.395317
H	2.641886	-3.747386	0.006917
H	1.181239	-2.791476	-0.131880
H	4.815431	-1.822975	-0.759216
H	4.729203	-2.928197	0.603154
H	5.096244	-1.241179	0.888483
H	3.077969	-0.890219	2.475843
H	2.965086	-2.640862	2.359311
H	1.539533	-1.664409	2.080715
H	4.403914	0.628875	-0.028136
H	1.480050	1.490711	-2.495715
H	0.814426	4.695842	0.047360
H	-0.959937	1.070781	1.211760
H	-1.300297	-2.088778	-1.691053
H	-3.332547	0.899182	1.668777
H	-3.708270	-2.237697	-1.229905

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	1.732434
O2	C8	1.406367
O2	H32	0.961345
O3	C9	1.392395
O3	C14	1.359016
N4	C9	1.450289
N4	C13	1.336252
N4	N5	1.334013
N5	C15	1.306816
N6	C15	1.348746
N6	C13	1.309833
C7	C8	1.552356
C7	C11	1.534845
C7	C10	1.531631
C7	C12	1.528025
C8	C9	1.535651
C8	H21	1.101371
C9	H22	1.094294
C10	H23	1.092609
C10	H24	1.091970
C10	H25	1.088201
C11	H26	1.093695
C11	H27	1.091398
C11	H28	1.091138
C12	H31	1.092411
C12	H30	1.091822
C12	H29	1.091459
C13	H33	1.078798
C14	C17	1.392439
C14	C16	1.389636
C15	H34	1.078864
C16	C18	1.389634
C16	H35	1.081412
C17	C19	1.381812
C17	H36	1.082511
C18	C20	1.382166
C18	H37	1.081516
C19	C20	1.387527
C19	H38	1.081463

Solvation input


CPCM Dielectric	-0.02718168Eh
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	-1319.32777904	Eh
Nuclear Repulsion	1726.94448526	Eh
Electronic Energy	-3046.27226429	Eh
One Electron Energy	-5234.39400623	Eh
Two Electron Energy	2188.12174194	Eh
Potential Energy	-2634.27635246	Eh
Kinetic Energy	1314.94857342	Eh
Virial Ratio	2.00333032
Dispersion correction	-0.020106916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.99506	-33.40014	1.59492
y	-13.82701	12.06312	-1.76390
z	2.49172	-2.80644	-0.31472
μ [Debye]			6.09721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32777904	Eh
Final Single Point Energy	-1319.34788595
CPCM Dielectric	-0.02718168	Eh
Nuclear Repulsion	1726.94448526	Eh
Dispersion correction	-0.020106916	Eh

Report data

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