tebuconazole_CONF160_octanol

Title:	tebuconazole_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206498
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_CONF160_octanol
Cl	5.221158	2.891259	-0.985167
O	-2.537379	0.471446	1.947362
N	-1.505903	-2.625485	0.219472
N	-0.252153	-2.589787	-0.236916
N	-1.358999	-4.306825	-1.148623
C	-2.174274	-0.205237	0.755380
C	-3.282435	0.005446	-0.338895
C	-0.841836	0.412515	0.318388
C	-1.993867	-1.680902	1.198986
C	-3.700757	1.482409	-0.382147
C	-2.800994	-0.373688	-1.744111
C	-4.541756	-0.812495	-0.023671
C	0.261969	0.424472	1.380047
C	1.514527	1.037270	0.820586
C	-2.150443	-3.659556	-0.327116
C	2.375220	0.285411	0.023178
C	1.824554	2.375740	1.041014
C	-0.210806	-3.609430	-1.057214
C	3.514564	0.844421	-0.534671
C	2.959699	2.954821	0.491258
C	3.797112	2.180368	-0.294141
H	-1.017661	1.443391	0.000319
H	-0.468407	-0.117326	-0.556922
H	-1.309645	-1.703787	2.047061
H	-2.941630	-2.076388	1.565112
H	-2.860929	2.155129	-0.559644
H	-4.199709	1.808064	0.530888
H	-4.405223	1.634712	-1.202481
H	-2.013581	0.289278	-2.104090
H	-3.631712	-0.287571	-2.447916
H	-2.432996	-1.396099	-1.820273
H	-5.350810	-0.515131	-0.693363
H	-4.404942	-1.885330	-0.164449
H	-4.914395	-0.657462	0.992774
H	0.484986	-0.592080	1.709673
H	-0.058809	0.983564	2.259946
H	-3.416505	0.192369	2.225795
H	-3.176026	-3.903231	-0.097624
H	2.151712	-0.758119	-0.167728
H	1.172485	2.984497	1.656225
H	0.684003	-3.863890	-1.604097
H	4.173060	0.243373	-1.147503
H	3.184564	3.996431	0.677806

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	1.735163
O2	C6	1.417944
O2	H37	0.963468
N3	C9	1.445612
N3	C15	1.335475
N3	N4	1.334711
N4	C18	1.309301
N5	C18	1.346500
N5	C15	1.311569
C6	C7	1.571574
C6	C9	1.551425
C6	C8	1.532309
C7	C10	1.535670
C7	C12	1.534367
C7	C11	1.533023
C8	C13	1.531551
C8	H22	1.093063
C8	H23	1.089196
C9	H25	1.090281
C9	H24	1.089915
C10	H28	1.091978
C10	H26	1.090582
C10	H27	1.090246
C11	H30	1.092177
C11	H29	1.090471
C11	H31	1.089288
C12	H34	1.093643
C12	H32	1.091550
C12	H33	1.090647
C13	C14	1.502471
C13	H35	1.091681
C13	H36	1.090736
C14	C16	1.393536
C14	C17	1.391477
C15	H38	1.078826
C16	C19	1.386287
C16	H39	1.084138
C17	C20	1.387847
C17	H40	1.083634
C18	H41	1.079127
C19	C21	1.386522
C19	H42	1.081868
C20	C21	1.384879
C20	H43	1.081811

Solvation input


CPCM Dielectric	-0.02666477Eh
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	-1322.73732317	Eh
Nuclear Repulsion	1835.03386615	Eh
Electronic Energy	-3157.77118931	Eh
One Electron Energy	-5451.89593398	Eh
Two Electron Energy	2294.12474466	Eh
Potential Energy	-2640.90642263	Eh
Kinetic Energy	1318.16909946	Eh
Virial Ratio	2.00346558
Dispersion correction	-0.024132974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.68917	37.16766	-2.52151
y	-5.48653	5.34759	-0.13895
z	2.56829	-1.58967	0.97862
μ [Debye]			6.88400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73732317	Eh
Final Single Point Energy	-1322.76145614
CPCM Dielectric	-0.02666477	Eh
Nuclear Repulsion	1835.03386615	Eh
Dispersion correction	-0.024132974	Eh

Report data

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