triadimenol_RS_CONF16_octanol

Title:	triadimenol_RS_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205700
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_RS_CONF16_octanol
Cl	-5.668068	-0.098578	0.252578
O	1.968116	-2.379848	-0.808940
O	0.049416	-0.593924	-0.922307
N	1.232341	1.101429	0.128176
N	1.173719	1.704442	1.319167
N	1.513221	3.205767	-0.304801
C	3.604703	-0.947666	0.326737
C	2.327298	-1.047132	-0.548373
C	1.071397	-0.331330	-0.004410
C	4.656410	-1.875912	-0.295026
C	4.192466	0.467300	0.329171
C	3.343035	-1.383655	1.770666
C	1.433113	2.010147	-0.833329
C	-1.252103	-0.443283	-0.567824
C	1.350860	2.963747	1.012298
C	-1.694550	0.061118	0.649403
C	-2.178729	-0.836618	-1.530786
C	-3.057824	0.162714	0.897868
C	-3.534069	-0.732934	-1.282291
C	-3.969199	-0.232179	-0.063291
H	2.563389	-0.610211	-1.526265
H	0.824198	-0.705797	0.994141
H	4.829936	-1.639405	-1.347556
H	5.608111	-1.756851	0.225426
H	4.384542	-2.929264	-0.232623
H	5.194366	0.442817	0.762410
H	3.621017	1.173276	0.929219
H	4.291303	0.871577	-0.680536
H	4.280187	-1.408000	2.329860
H	2.916081	-2.387834	1.842818
H	2.677609	-0.699279	2.300778
H	1.882258	-2.860901	0.021689
H	1.507182	1.765590	-1.881500
H	1.358799	3.737976	1.763438
H	-1.014873	0.393178	1.421910
H	-1.832249	-1.230835	-2.477602
H	-3.393557	0.558577	1.846705
H	-4.243301	-1.044727	-2.037029

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	1.733141
O2	C8	1.404649
O2	H32	0.963705
O3	C9	1.398548
O3	C14	1.357314
N4	C9	1.447854
N4	C13	1.338122
N4	N5	1.336234
N5	C15	1.308204
N6	C15	1.348957
N6	C13	1.309682
C7	C8	1.551604
C7	C10	1.534379
C7	C11	1.532188
C7	C12	1.530845
C8	C9	1.544524
C8	H21	1.096773
C9	H22	1.094731
C10	H23	1.092642
C10	H24	1.091229
C10	H25	1.089659
C11	H28	1.092116
C11	H26	1.091833
C11	H27	1.088583
C12	H30	1.093559
C12	H31	1.091870
C12	H29	1.091579
C13	H33	1.078868
C14	C17	1.393070
C14	C16	1.389900
C15	H34	1.078752
C16	C18	1.389450
C16	H35	1.081199
C17	C19	1.381827
C17	H36	1.082551
C18	C20	1.382162
C18	H37	1.081534
C19	C20	1.387824
C19	H38	1.081598

Solvation input


CPCM Dielectric	-0.02706726Eh
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	-1319.32548365	Eh
Nuclear Repulsion	1726.18406185	Eh
Electronic Energy	-3045.50954550	Eh
One Electron Energy	-5232.61028124	Eh
Two Electron Energy	2187.10073574	Eh
Potential Energy	-2634.25401310	Eh
Kinetic Energy	1314.92852944	Eh
Virial Ratio	2.00334387
Dispersion correction	-0.020477730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.05147	-39.73627	1.31520
y	-7.62642	6.61959	-1.00682
z	3.64034	-3.19662	0.44372
μ [Debye]			4.35853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32548365	Eh
Final Single Point Energy	-1319.34596138
CPCM Dielectric	-0.02706726	Eh
Nuclear Repulsion	1726.18406185	Eh
Dispersion correction	-0.020477730	Eh

Report data

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