triadimefon_CONF20_octanol

Title:	triadimefon_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465944
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
triadimefon_CONF20_octanol
Cl	5.430397	0.461430	0.202863
O	-0.285541	-0.453947	-0.716672
O	-3.263620	-0.242233	-1.058182
N	-1.460599	1.272278	0.301634
N	-1.679101	2.066051	-0.752815
N	-1.545836	3.336912	1.007331
C	-2.791136	-2.294643	0.109647
C	-2.538923	-0.869925	-0.332085
C	-1.270856	-0.171899	0.210262
C	-3.410830	-2.197012	1.515956
C	-3.779215	-2.962784	-0.841715
C	-1.501089	-3.117100	0.174368
C	1.036810	-0.216496	-0.417216
C	-1.376125	2.076646	1.355335
C	1.561618	-0.256998	0.864896
C	1.856457	0.036108	-1.508173
C	-1.730763	3.303731	-0.304141
C	2.920530	-0.043606	1.052647
C	3.212044	0.240823	-1.320616
C	3.737436	0.201695	-0.037373
H	-1.051802	-0.490992	1.231385
H	-3.623824	-3.203949	1.877948
H	-2.741668	-1.727091	2.239192
H	-4.348230	-1.639496	1.505654
H	-3.963690	-3.984709	-0.508015
H	-3.388522	-3.014908	-1.859107
H	-4.740256	-2.449821	-0.871278
H	-1.023514	-3.208374	-0.801363
H	-1.747879	-4.123679	0.514245
H	-0.769497	-2.721771	0.881192
H	-1.188108	1.701961	2.349953
H	0.954730	-0.462305	1.736666
H	1.437216	0.067062	-2.505695
H	-1.901904	4.149667	-0.951027
H	3.329440	-0.078450	2.053265
H	3.849047	0.433737	-2.173122
H	-1.792906	1.710413	-1.698680

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	1.729535
O2	C13	1.376470
O2	C9	1.381884
O3	C8	1.202664
N4	C14	1.328318
N4	C9	1.459451
N4	N5	1.337790
N5	H37	1.016902
N5	C17	1.317509
N6	C17	1.324861
N6	C14	1.318400
C7	C10	1.539889
C7	C12	1.531289
C7	C11	1.525714
C7	C8	1.512799
C8	C9	1.545760
C9	H21	1.092015
C10	H23	1.091638
C10	H22	1.091021
C10	H24	1.090710
C11	H26	1.091075
C11	H27	1.089773
C11	H25	1.090742
C12	H29	1.090698
C12	H28	1.090165
C12	H30	1.091381
C13	C15	1.385956
C13	C16	1.387738
C14	H31	1.079354
C15	C18	1.388319
C15	H32	1.081872
C16	C19	1.383728
C16	H33	1.082484
C17	H34	1.078591
C18	C20	1.384071
C18	H35	1.081507
C19	C20	1.387184
C19	H36	1.081552

Solvation input


CPCM Dielectric	-0.10916171Eh
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	-1318.54629439	Eh
Nuclear Repulsion	1704.30172434	Eh
Electronic Energy	-3022.84801873	Eh
One Electron Energy	-5165.08932089	Eh
Two Electron Energy	2142.24130216	Eh
Potential Energy	-2632.65227236	Eh
Kinetic Energy	1314.10597797	Eh
Virial Ratio	2.00337896

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.58898	25.76292	-2.82606
y	-18.66705	19.78586	1.11881
z	2.74283	-2.32426	0.41857
μ [Debye]			7.79862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54629439	Eh
Dispersion correction	-0.01912366	Eh
Final Single Point Energy	-1318.56541805	Eh
CPCM Dielectric	-0.10916171	Eh
Nuclear Repulsion	1704.30172434	Eh

Report data

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