triadimenol_RR_CONF18_octanol

Title:	triadimenol_RR_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467004
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_CONF18_octanol
Cl	5.456972	-0.972840	0.333867
O	-2.647368	0.631567	-1.715787
O	0.021792	0.676026	-1.106732
N	-1.216100	-0.681003	0.315143
N	-1.806693	-1.593545	-0.465080
N	-1.119319	-2.614807	1.327609
C	-3.268180	1.795598	0.374759
C	-2.173019	1.423894	-0.650518
C	-0.944337	0.701752	-0.101281
C	-2.654493	2.652140	1.484275
C	-4.305692	2.643762	-0.369989
C	-3.978908	0.588577	0.988136
C	-0.792671	-1.336929	1.389424
C	1.286966	0.289472	-0.730607
C	-1.749603	-2.746614	0.170103
C	2.067582	1.106351	0.074242
C	1.779547	-0.916313	-1.203367
C	3.353968	0.714289	0.406794
C	3.069672	-1.307938	-0.879033
C	3.845809	-0.490257	-0.073340
H	-1.769120	2.373438	-1.027414
H	-0.587465	1.192438	0.806531
H	-3.441857	3.081611	2.105608
H	-2.006027	2.079162	2.150117
H	-2.070647	3.482758	1.080165
H	-5.050539	3.024447	0.330291
H	-4.848654	2.073877	-1.126619
H	-3.847857	3.506089	-0.860835
H	-4.375500	-0.090901	0.231881
H	-4.828938	0.931865	1.580859
H	-3.344232	0.017732	1.667169
H	-3.150298	1.170370	-2.335758
H	-0.257503	-0.846066	2.187615
H	-2.173987	-3.653162	-0.231007
H	1.687222	2.054418	0.434171
H	1.166501	-1.546132	-1.835840
H	3.966931	1.352568	1.028476
H	3.457903	-2.245521	-1.252802
H	-2.262782	-1.315466	-1.334286

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	1.730477
O2	C8	1.409818
O2	H32	0.963126
O3	C14	1.375340
O3	C9	1.394632
N4	C9	1.469447
N4	C13	1.328010
N4	N5	1.338014
N5	H39	1.020228
N5	C15	1.317682
N6	C15	1.324557
N6	C13	1.320414
C7	C8	1.545553
C7	C10	1.530131
C7	C11	1.533122
C7	C12	1.529139
C8	H21	1.098553
C8	C9	1.527354
C9	H22	1.091903
C10	H25	1.092752
C10	H23	1.091074
C10	H24	1.091860
C11	H28	1.092772
C11	H26	1.090922
C11	H27	1.091818
C12	H31	1.090763
C12	H30	1.091658
C12	H29	1.091282
C13	H33	1.079102
C14	C16	1.387240
C14	C17	1.385661
C15	H34	1.078341
C16	C18	1.385313
C16	H35	1.083076
C17	C19	1.386717
C17	H36	1.082829
C18	H37	1.081486
C18	C20	1.386855
C19	H38	1.081429
C19	C20	1.385688

Solvation input


CPCM Dielectric	-0.10246734Eh
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	-1319.76666619	Eh
Nuclear Repulsion	1764.78852112	Eh
Electronic Energy	-3084.55518731	Eh
One Electron Energy	-5287.88196238	Eh
Two Electron Energy	2203.32677507	Eh
Potential Energy	-2635.02655332	Eh
Kinetic Energy	1315.25988714	Eh
Virial Ratio	2.00342653

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-39.36156	35.40614	-3.95541
y	17.12486	-17.12169	0.00317
z	3.03914	-3.34991	-0.31077
μ [Debye]			10.08485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76666619	Eh
Dispersion correction	-0.02181307	Eh
Final Single Point Energy	-1319.78847926	Eh
CPCM Dielectric	-0.10246734	Eh
Nuclear Repulsion	1764.78852112	Eh

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