triadimenol_RR_CONF2_water

Title:	triadimenol_RR_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467050
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_CONF2_water
Cl	5.612505	0.367433	0.348039
O	-2.984162	-0.077295	-1.473428
O	-0.100393	0.543207	-0.949631
N	-1.212065	-1.207050	0.083734
N	-1.358322	-1.805915	1.278662
N	-1.285847	-3.273786	-0.325463
C	-3.400932	1.403030	0.461055
C	-2.416570	0.874924	-0.605243
C	-1.120306	0.253639	-0.045005
C	-4.627453	1.953546	-0.273584
C	-3.853257	0.331931	1.450068
C	-2.741567	2.559548	1.214995
C	-1.163655	-2.084965	-0.894944
C	1.209855	0.457376	-0.567508
C	-1.407730	-3.069666	1.009978
C	2.127880	0.907121	-1.511095
C	1.649604	-0.027612	0.656265
C	3.481339	0.881247	-1.232437
C	3.010607	-0.051862	0.934850
C	3.916978	0.400900	-0.005516
H	-2.081986	1.755153	-1.169712
H	-0.904064	0.627869	0.957565
H	-4.346165	2.678683	-1.041369
H	-5.217924	1.167759	-0.747891
H	-5.286198	2.462948	0.431019
H	-4.267706	-0.543540	0.947699
H	-4.636561	0.734299	2.095090
H	-3.045174	0.000675	2.102811
H	-1.870270	2.248784	1.794208
H	-3.449436	2.998219	1.919862
H	-2.423003	3.351505	0.533550
H	-3.573725	0.376522	-2.085106
H	-1.027104	-1.898429	-1.947027
H	-1.521932	-3.859956	1.732457
H	1.780036	1.284774	-2.463820
H	0.974446	-0.392064	1.417791
H	4.187367	1.238329	-1.969653
H	3.346920	-0.429606	1.890604
H	-1.279440	-4.165444	-0.809264

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	1.732320
O2	C8	1.408058
O2	H32	0.963164
O3	C9	1.393707
O3	C14	1.367529
N4	N5	1.344576
N4	C9	1.469219
N4	C13	1.315633
N5	C15	1.292942
N6	C13	1.323833
N6	H39	1.014474
N6	C15	1.356438
C7	C12	1.529942
C7	C10	1.532030
C7	C8	1.544298
C7	C11	1.526433
C8	H21	1.097896
C8	C9	1.542777
C9	H22	1.091767
C10	H24	1.091368
C10	H23	1.092905
C10	H25	1.090826
C11	H28	1.090322
C11	H27	1.091567
C11	H26	1.091143
C12	H31	1.092267
C12	H30	1.091031
C12	H29	1.091430
C13	H33	1.077182
C14	C16	1.391185
C14	C17	1.387881
C15	H34	1.076836
C16	C18	1.382089
C16	H35	1.082267
C17	C19	1.389434
C17	H36	1.081011
C18	H37	1.081421
C18	C20	1.387750
C19	H38	1.081324
C19	C20	1.382313

Solvation input


CPCM Dielectric	-0.11422499Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.77096394	Eh
Nuclear Repulsion	1744.99836609	Eh
Electronic Energy	-3064.76933003	Eh
One Electron Energy	-5250.10994860	Eh
Two Electron Energy	2185.34061857	Eh
Potential Energy	-2635.01865090	Eh
Kinetic Energy	1315.24768696	Eh
Virial Ratio	2.00343911

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-39.91175	36.30696	-3.60478
y	8.53885	-12.36014	-3.82129
z	2.93520	-4.08617	-1.15096
μ [Debye]			13.66944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77096394	Eh
Dispersion correction	-0.02041794	Eh
Final Single Point Energy	-1319.79138188	Eh
CPCM Dielectric	-0.11422499	Eh
Nuclear Repulsion	1744.99836609	Eh

Report data

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