triadimenol_RR_CONF9_octanol

Title:	triadimenol_RR_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466015
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_CONF9_octanol
Cl	-5.515799	0.460118	0.356957
O	2.794091	-0.475492	-1.617644
O	0.046311	-0.902393	-0.904740
N	1.134423	0.942741	-0.019221
N	1.023052	1.627306	1.131756
N	1.181687	2.979793	-0.560547
C	3.446915	-1.365739	0.588493
C	2.356451	-1.196240	-0.493358
C	1.060409	-0.526895	-0.022947
C	3.879997	-0.043600	1.219950
C	2.935581	-2.314225	1.674729
C	4.661548	-2.016606	-0.080956
C	1.218906	1.752079	-1.054749
C	-1.243421	-0.576324	-0.560085
C	1.062792	2.871581	0.786515
C	-2.010016	0.088009	-1.505458
C	-1.790084	-0.927992	0.666662
C	-3.332313	0.400945	-1.229657
C	-3.107843	-0.605475	0.949301
C	-3.869921	0.058188	0.000466
H	2.047906	-2.211215	-0.779234
H	0.841425	-0.792041	1.012093
H	3.113889	0.378417	1.871551
H	4.764091	-0.202371	1.840823
H	4.145992	0.705278	0.471178
H	3.723171	-2.511184	2.404171
H	2.629114	-3.276302	1.257278
H	2.088356	-1.907205	2.230256
H	5.407418	-2.274812	0.672453
H	5.150091	-1.352467	-0.795941
H	4.394299	-2.939665	-0.602113
H	3.293535	-1.060765	-2.195956
H	1.282740	1.485777	-2.095772
H	1.005102	3.712615	1.456885
H	-1.582275	0.351829	-2.464359
H	-1.213037	-1.466134	1.407825
H	-3.929579	0.914896	-1.970553
H	-3.533196	-0.881306	1.904682
H	1.220847	3.837297	-1.101406

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	1.731343
O2	C8	1.405356
O2	H32	0.962514
O3	C9	1.395332
O3	C14	1.374233
N4	C13	1.316998
N4	N5	1.343793
N4	C9	1.471503
N5	C15	1.291894
N6	C13	1.323972
N6	C15	1.356621
N6	H39	1.014581
C7	C12	1.532032
C7	C11	1.530032
C7	C8	1.545394
C7	C10	1.527858
C8	H21	1.098681
C8	C9	1.532656
C9	H22	1.090671
C10	H25	1.091893
C10	H23	1.090690
C10	H24	1.091931
C11	H26	1.091410
C11	H28	1.091818
C11	H27	1.092602
C12	H30	1.091310
C12	H29	1.091154
C12	H31	1.093190
C13	H33	1.076439
C14	C16	1.386628
C14	C17	1.388315
C15	H34	1.077062
C16	H35	1.082615
C16	C18	1.386530
C17	H36	1.082545
C17	C19	1.385782
C18	H37	1.081573
C18	C20	1.385535
C19	H38	1.081555
C19	C20	1.386182

Solvation input


CPCM Dielectric	-0.10239324Eh
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	-1319.77601807	Eh
Nuclear Repulsion	1757.81637805	Eh
Electronic Energy	-3077.59239612	Eh
One Electron Energy	-5275.75741297	Eh
Two Electron Energy	2198.16501685	Eh
Potential Energy	-2635.04267214	Eh
Kinetic Energy	1315.26665406	Eh
Virial Ratio	2.00342848

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.43321	-37.04413	3.38907
y	-10.04271	13.09364	3.05093
z	3.96091	-5.18312	-1.22221
μ [Debye]			11.99982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77601807	Eh
Dispersion correction	-0.02104341	Eh
Final Single Point Energy	-1319.79706148	Eh
CPCM Dielectric	-0.10239324	Eh
Nuclear Repulsion	1757.81637805	Eh

Report data

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