tebuconazole_CONF199_octanol

Title:	tebuconazole_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206483
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF199_octanol
Cl	5.307081	3.812702	-1.282131
O	-1.376620	-0.796323	1.738288
N	-1.959440	-3.262574	0.186235
N	-2.317158	-3.471101	1.455802
N	-3.376521	-4.904351	0.110863
C	-1.317427	-0.813679	0.327878
C	-2.639604	-0.225089	-0.283289
C	-0.070647	0.013955	-0.088733
C	-0.986987	-2.246088	-0.149498
C	-2.718585	1.279796	-0.000068
C	-2.698829	-0.433859	-1.798955
C	-3.904173	-0.844810	0.328879
C	0.427372	1.050814	0.923863
C	1.643321	1.755980	0.390429
C	-2.595237	-4.126429	-0.604216
C	1.533164	2.944595	-0.326192
C	2.914414	1.214887	0.568948
C	-3.170804	-4.461567	1.363471
C	2.650440	3.583248	-0.844638
C	4.044100	1.836027	0.058388
C	3.900774	3.020636	-0.646237
H	-0.251604	0.504838	-1.046774
H	0.764031	-0.668832	-0.278028
H	-0.842809	-2.275086	-1.228055
H	-0.040168	-2.541393	0.306650
H	-2.672879	1.496995	1.068062
H	-3.668646	1.673341	-0.368175
H	-1.932694	1.849119	-0.498388
H	-2.806312	-1.484152	-2.076373
H	-1.821390	-0.043285	-2.317673
H	-3.566741	0.085280	-2.210712
H	-4.780705	-0.323913	-0.062985
H	-4.044638	-1.896334	0.082846
H	-3.939167	-0.738322	1.413690
H	0.680338	0.557044	1.862266
H	-0.346831	1.783491	1.153530
H	-1.868617	-1.571817	2.045663
H	-2.459972	-4.155370	-1.674030
H	0.558451	3.392283	-0.481318
H	3.032748	0.292043	1.124718
H	-3.659399	-4.876062	2.231321
H	2.542581	4.509854	-1.392387
H	5.022216	1.401080	0.214576

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	C21	1.734771
O2	C6	1.411758
O2	H37	0.968469
N3	C9	1.446245
N3	N4	1.335382
N3	C15	1.332402
N4	C18	1.310824
N5	C18	1.344397
N5	C15	1.314118
C6	C7	1.571024
C6	C8	1.553384
C6	C9	1.545598
C7	C12	1.535558
C7	C10	1.533340
C7	C11	1.531122
C8	C13	1.532465
C8	H23	1.094860
C8	H22	1.091583
C9	H25	1.091669
C9	H24	1.088537
C10	H27	1.092244
C10	H26	1.090947
C10	H28	1.090906
C11	H31	1.091934
C11	H29	1.091617
C11	H30	1.091566
C12	H32	1.092337
C12	H34	1.090587
C12	H33	1.089020
C13	C14	1.503444
C13	H36	1.090391
C13	H35	1.090138
C14	C17	1.392957
C14	C16	1.392295
C15	H38	1.078720
C16	C19	1.387433
C16	H39	1.083768
C17	C20	1.386606
C17	H40	1.083755
C18	H41	1.078747
C19	C21	1.385363
C19	H42	1.081786
C20	C21	1.385762
C20	H43	1.081797

Solvation input


CPCM Dielectric	-0.02487166Eh
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	-1322.73739976	Eh
Nuclear Repulsion	1800.91324278	Eh
Electronic Energy	-3123.65064254	Eh
One Electron Energy	-5383.24093148	Eh
Two Electron Energy	2259.59028894	Eh
Potential Energy	-2640.90500717	Eh
Kinetic Energy	1318.16760741	Eh
Virial Ratio	2.00346678
Dispersion correction	-0.023536813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.46834	31.10934	-0.35900
y	-7.97144	7.75707	-0.21437
z	0.04583	-1.02748	-0.98165
μ [Debye]			2.71208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73739976	Eh
Final Single Point Energy	-1322.76093657
CPCM Dielectric	-0.02487166	Eh
Nuclear Repulsion	1800.91324278	Eh
Dispersion correction	-0.023536813	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License