tebuconazole_CONF184_octanol

Title:	tebuconazole_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206487
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_CONF184_octanol
Cl	4.950044	4.102689	-1.536627
O	-1.505145	-0.779631	1.781982
N	-1.786204	-3.121856	0.367809
N	-2.609598	-3.907139	-0.332647
N	-2.275957	-4.761530	1.706108
C	-1.528329	-0.583139	0.384839
C	-2.926446	-0.029898	-0.060351
C	-0.397824	0.375596	-0.055297
C	-1.173477	-1.953551	-0.231230
C	-4.042617	-1.055008	0.161334
C	-3.289372	1.214639	0.763394
C	-2.922558	0.361452	-1.541318
C	0.932697	0.203171	0.686126
C	1.959215	1.161338	0.149962
C	-1.588518	-3.650598	1.578032
C	2.102804	2.432263	0.700144
C	2.760363	0.823353	-0.937730
C	-2.883647	-4.869728	0.509276
C	3.016105	3.342750	0.189672
C	3.680295	1.718580	-1.463133
C	3.799672	2.975633	-0.892270
H	-0.714981	1.413456	0.070140
H	-0.223531	0.250930	-1.127805
H	-1.433687	-1.974321	-1.286714
H	-0.094153	-2.099029	-0.177963
H	-3.990019	-1.891084	-0.534769
H	-5.012053	-0.575807	0.005420
H	-4.042050	-1.456371	1.175958
H	-4.215224	1.647313	0.380113
H	-2.536428	2.003186	0.719238
H	-3.474214	0.982506	1.814402
H	-2.629801	-0.462923	-2.194919
H	-3.927896	0.659204	-1.846204
H	-2.264556	1.204679	-1.754723
H	1.307532	-0.818530	0.590208
H	0.795945	0.382751	1.753461
H	-1.576485	0.073139	2.223822
H	-0.941506	-3.212264	2.319156
H	1.495018	2.723617	1.548695
H	2.673256	-0.158902	-1.387278
H	-3.543120	-5.683140	0.248326
H	3.114344	4.323447	0.635553
H	4.296707	1.434447	-2.305452

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	1.734591
O2	C6	1.411083
O2	H37	0.963083
N3	C9	1.448868
N3	N4	1.336146
N3	C15	1.335398
N4	C18	1.307866
N5	C18	1.346626
N5	C15	1.312686
C6	C7	1.568120
C6	C8	1.546265
C6	C9	1.543856
C7	C11	1.535950
C7	C12	1.531807
C7	C10	1.531611
C8	C13	1.532881
C8	H23	1.093706
C8	H22	1.092463
C9	H25	1.090386
C9	H24	1.087284
C10	H27	1.092588
C10	H28	1.091125
C10	H26	1.089196
C11	H31	1.092094
C11	H29	1.091473
C11	H30	1.091183
C12	H32	1.092014
C12	H33	1.091932
C12	H34	1.090660
C13	C14	1.503095
C13	H35	1.092508
C13	H36	1.090942
C14	C17	1.392532
C14	C16	1.392325
C15	H38	1.077045
C16	C19	1.386970
C16	H39	1.083665
C17	C20	1.386995
C17	H40	1.083746
C18	H41	1.079184
C19	C21	1.385406
C19	H42	1.081770
C20	C21	1.385755
C20	H43	1.081756

Solvation input


CPCM Dielectric	-0.02816447Eh
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	-1322.73756069	Eh
Nuclear Repulsion	1795.79879420	Eh
Electronic Energy	-3118.53635489	Eh
One Electron Energy	-5372.70292315	Eh
Two Electron Energy	2254.16656825	Eh
Potential Energy	-2640.90835602	Eh
Kinetic Energy	1318.17079533	Eh
Virial Ratio	2.00346447
Dispersion correction	-0.022972587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.02241	32.07000	0.04760
y	-6.50289	8.09856	1.59567
z	3.00165	-3.08595	-0.08430
μ [Debye]			4.06333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73756069	Eh
Final Single Point Energy	-1322.76053328
CPCM Dielectric	-0.02816447	Eh
Nuclear Repulsion	1795.7987942	Eh
Dispersion correction	-0.022972587	Eh

Report data

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