triadimenol_RR_CONF7_octanol

Title:	triadimenol_RR_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467043
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_CONF7_octanol
Cl	-5.452214	-0.543295	0.641035
O	3.610512	0.424182	-0.261150
O	0.229641	-0.423850	-0.779195
N	1.279398	1.581744	-0.273897
N	1.536597	2.451259	0.712020
N	1.443396	3.459357	-1.210053
C	2.863140	-1.833153	0.370441
C	2.575885	-0.513463	-0.383863
C	1.221246	0.137361	0.002403
C	1.680194	-2.798234	0.268076
C	4.079532	-2.489486	-0.288508
C	3.169155	-1.582814	1.849690
C	1.229241	2.173002	-1.445080
C	-1.076908	-0.397289	-0.378104
C	1.631150	3.599558	0.125041
C	-1.579743	0.429911	0.616220
C	-1.920108	-1.268654	-1.057902
C	-2.932269	0.378264	0.929072
C	-3.266548	-1.315446	-0.747844
C	-3.767008	-0.488614	0.248040
H	2.505506	-0.741630	-1.453792
H	1.019137	0.061780	1.074986
H	1.964918	-3.762285	0.693008
H	0.804103	-2.459912	0.823755
H	1.381631	-2.976458	-0.766392
H	4.326949	-3.422443	0.220681
H	4.965007	-1.853975	-0.252532
H	3.883201	-2.730239	-1.335694
H	3.320397	-2.536109	2.358512
H	2.358007	-1.071515	2.372365
H	4.084744	-1.007598	2.006445
H	3.855221	0.528808	0.665351
H	1.048757	1.714588	-2.404445
H	1.823097	4.541049	0.612076
H	-0.960148	1.126224	1.165337
H	-1.519536	-1.914195	-1.829397
H	-3.321307	1.024745	1.704041
H	-3.915924	-1.998505	-1.278634
H	1.455420	4.196423	-1.906564

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	1.731287
O2	C8	1.401674
O2	H32	0.963967
O3	C14	1.366986
O3	C9	1.381714
N4	C13	1.312925
N4	C9	1.471722
N4	N5	1.339492
N5	C15	1.293087
N6	C15	1.355501
N6	H39	1.014169
N6	C13	1.325070
C7	C10	1.530105
C7	C12	1.531174
C7	C11	1.531207
C7	C8	1.546956
C8	H21	1.096249
C8	C9	1.551715
C9	H22	1.094073
C10	H23	1.091343
C10	H25	1.091342
C10	H24	1.091227
C11	H26	1.091282
C11	H28	1.092294
C11	H27	1.090520
C12	H30	1.092052
C12	H29	1.091121
C12	H31	1.092588
C13	H33	1.078471
C14	C16	1.387726
C14	C17	1.390104
C15	H34	1.077243
C16	H35	1.081794
C16	C18	1.389198
C17	H36	1.082768
C17	C19	1.382471
C18	H37	1.081603
C18	C20	1.382777
C19	C20	1.387767
C19	H38	1.081664

Solvation input


CPCM Dielectric	-0.10655656Eh
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	-1319.77733857	Eh
Nuclear Repulsion	1744.51034701	Eh
Electronic Energy	-3064.28768558	Eh
One Electron Energy	-5248.88132651	Eh
Two Electron Energy	2184.59364092	Eh
Potential Energy	-2635.03569349	Eh
Kinetic Energy	1315.25835492	Eh
Virial Ratio	2.00343581

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	34.45460	-31.31827	3.13632
y	-11.72351	16.10950	4.38599
z	1.48922	-3.11757	-1.62835
μ [Debye]			14.31665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77733857	Eh
Dispersion correction	-0.02079102	Eh
Final Single Point Energy	-1319.79812959	Eh
CPCM Dielectric	-0.10655656	Eh
Nuclear Repulsion	1744.51034701	Eh

Report data

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