tebuconazole_CONF138_octanol

Title:	tebuconazole_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206506
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_CONF138_octanol
Cl	4.986589	4.101146	-1.000579
O	-1.670195	-0.925677	1.599393
N	-1.708445	-3.059467	-0.106024
N	-0.942850	-3.514765	0.890600
N	-2.480581	-5.037892	0.340553
C	-1.688927	-0.543882	0.244280
C	-3.092810	0.098932	0.002235
C	-0.555491	0.461657	-0.047659
C	-1.442158	-1.768956	-0.696457
C	-3.166667	0.772473	-1.370691
C	-4.198879	-0.957909	0.085152
C	-3.390655	1.158915	1.070944
C	0.789665	0.081311	0.577995
C	1.857682	1.066451	0.196398
C	-2.617553	-3.980608	-0.425031
C	2.665489	0.859187	-0.918015
C	2.036159	2.237972	0.928333
C	-1.445430	-4.700398	1.130369
C	3.628437	1.784357	-1.293989
C	2.991424	3.176372	0.568603
C	3.782882	2.939135	-0.544107
H	-0.827282	1.454063	0.318611
H	-0.430582	0.564369	-1.129761
H	-2.039950	-1.696592	-1.602425
H	-0.402561	-1.788055	-1.025379
H	-2.494618	1.627376	-1.456204
H	-4.178140	1.145810	-1.544366
H	-2.941265	0.091052	-2.194210
H	-4.148822	-1.536778	1.007935
H	-4.184328	-1.650901	-0.757162
H	-5.176651	-0.472252	0.059979
H	-2.644650	1.954759	1.103526
H	-4.348907	1.636197	0.853053
H	-3.465341	0.730394	2.070366
H	1.097347	-0.922251	0.269568
H	0.694631	0.058492	1.664929
H	-1.018216	-1.624122	1.745391
H	-3.342391	-3.846471	-1.212467
H	2.549501	-0.043253	-1.506699
H	1.422606	2.424432	1.801966
H	-1.048357	-5.344111	1.899820
H	4.250667	1.602264	-2.159993
H	3.117114	4.078053	1.153116

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	1.734228
O2	C6	1.407995
O2	H37	0.966549
N3	C9	1.443932
N3	N4	1.336672
N3	C15	1.332945
N4	C18	1.309886
N5	C18	1.345083
N5	C15	1.312528
C6	C9	1.564189
C6	C7	1.562909
C6	C8	1.543054
C7	C12	1.534410
C7	C11	1.532050
C7	C10	1.531025
C8	C13	1.531519
C8	H23	1.094119
C8	H22	1.092197
C9	H25	1.090558
C9	H24	1.087828
C10	H28	1.092394
C10	H27	1.092072
C10	H26	1.090789
C11	H31	1.092032
C11	H30	1.090845
C11	H29	1.090469
C12	H33	1.092484
C12	H32	1.091308
C12	H34	1.089978
C13	C14	1.502257
C13	H35	1.094044
C13	H36	1.091319
C14	C17	1.392855
C14	C16	1.391915
C15	H38	1.078628
C16	C19	1.387287
C16	H39	1.083697
C17	C20	1.386554
C17	H40	1.083720
C18	H41	1.078929
C19	C21	1.385528
C19	H42	1.081800
C20	C21	1.385933
C20	H43	1.081888

Solvation input


CPCM Dielectric	-0.02606326Eh
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	-1322.73795794	Eh
Nuclear Repulsion	1801.49227139	Eh
Electronic Energy	-3124.23022933	Eh
One Electron Energy	-5384.33662225	Eh
Two Electron Energy	2260.10639292	Eh
Potential Energy	-2640.90771412	Eh
Kinetic Energy	1318.16975619	Eh
Virial Ratio	2.00346556
Dispersion correction	-0.022850752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.61588	33.98248	-0.63340
y	-6.95659	7.21720	0.26060
z	0.81445	-2.02371	-1.20925
μ [Debye]			3.53245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73795794	Eh
Final Single Point Energy	-1322.76080869
CPCM Dielectric	-0.02606326	Eh
Nuclear Repulsion	1801.49227139	Eh
Dispersion correction	-0.022850752	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License