tebuconazole_CONF70_octanol

Title:	tebuconazole_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206441
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_CONF70_octanol
Cl	4.879105	4.559828	-0.244025
O	-1.060788	-1.067600	1.611864
N	-1.959507	-3.114071	-0.343415
N	-1.966003	-3.658338	0.875772
N	-3.332849	-4.788435	-0.480275
C	-1.355226	-0.738925	0.268980
C	-2.806507	-0.135096	0.159001
C	-0.301256	0.311049	-0.133422
C	-1.124865	-1.968525	-0.634950
C	-2.847854	1.251663	0.816851
C	-3.247109	0.016627	-1.299522
C	-3.854607	-0.988878	0.887178
C	1.154363	-0.173983	-0.147088
C	2.106500	0.988865	-0.176188
C	-2.776586	-3.798388	-1.142340
C	2.724774	1.391541	-1.355496
C	2.365749	1.718773	0.982575
C	-2.805826	-4.657197	0.749113
C	3.578656	2.485858	-1.387690
C	3.213382	2.814619	0.972192
C	3.814800	3.190268	-0.219478
H	-0.369965	1.132034	0.581468
H	-0.542045	0.736462	-1.110363
H	-1.270431	-1.715218	-1.683443
H	-0.092927	-2.302170	-0.527171
H	-2.460141	1.233401	1.836982
H	-3.880745	1.602216	0.870147
H	-2.291850	2.004106	0.256497
H	-2.534174	0.585025	-1.899432
H	-4.197330	0.552855	-1.345342
H	-3.409054	-0.942114	-1.795411
H	-3.612427	-1.139827	1.939528
H	-4.815896	-0.471166	0.859243
H	-4.026951	-1.963489	0.433217
H	1.347746	-0.807446	-1.014795
H	1.349509	-0.780522	0.740269
H	-1.415157	-1.946732	1.810596
H	-2.929846	-3.549600	-2.180802
H	2.543676	0.843603	-2.272504
H	1.901448	1.427087	1.917438
H	-3.043417	-5.310149	1.574270
H	4.051036	2.780341	-2.315199
H	3.403581	3.364762	1.883927

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	1.734659
O2	C6	1.413527
O2	H37	0.968476
N3	C9	1.447030
N3	N4	1.335173
N3	C15	1.331987
N4	C18	1.311131
N5	C18	1.344013
N5	C15	1.314516
C6	C7	1.575729
C6	C9	1.543396
C6	C8	1.541177
C7	C12	1.535480
C7	C10	1.535440
C7	C11	1.531156
C8	C13	1.534363
C8	H23	1.092414
C8	H22	1.090782
C9	H25	1.089877
C9	H24	1.088435
C10	H27	1.092058
C10	H26	1.091477
C10	H28	1.090554
C11	H30	1.092044
C11	H31	1.091474
C11	H29	1.091442
C12	H33	1.092192
C12	H32	1.090356
C12	H34	1.088875
C13	C14	1.503206
C13	H36	1.092417
C13	H35	1.091599
C14	C17	1.393810
C14	C16	1.391107
C15	H38	1.078790
C16	C19	1.388409
C16	H39	1.083483
C17	C20	1.385449
C17	H40	1.083801
C18	H41	1.078740
C19	C21	1.384441
C19	H42	1.081728
C20	C21	1.386684
C20	H43	1.081709

Solvation input


CPCM Dielectric	-0.02543660Eh
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	-1322.74024163	Eh
Nuclear Repulsion	1801.93402432	Eh
Electronic Energy	-3124.67426595	Eh
One Electron Energy	-5385.25497346	Eh
Two Electron Energy	2260.58070751	Eh
Potential Energy	-2640.90836894	Eh
Kinetic Energy	1318.16812731	Eh
Virial Ratio	2.00346854
Dispersion correction	-0.023229152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.39158	30.88614	-0.50544
y	-10.48105	10.34762	-0.13344
z	-0.77862	-0.56430	-1.34292
μ [Debye]			3.66293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.74024163	Eh
Final Single Point Energy	-1322.76347078
CPCM Dielectric	-0.0254366	Eh
Nuclear Repulsion	1801.93402432	Eh
Dispersion correction	-0.023229152	Eh

Report data

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