tebuconazole_CONF8_octanol

Title:	tebuconazole_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206438
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_CONF8_octanol
Cl	4.226610	3.289505	1.549086
O	-0.728375	-0.662397	1.091158
N	-1.454779	-2.802474	-0.659872
N	-1.400539	-3.045263	-1.971339
N	0.114870	-4.284562	-0.888108
C	-1.700302	-0.436269	0.089533
C	-2.772436	0.585755	0.603976
C	-1.063881	0.046025	-1.239279
C	-2.351667	-1.815441	-0.104071
C	-2.076986	1.863485	1.091747
C	-3.766097	0.965393	-0.498506
C	-3.561589	0.012627	1.787179
C	0.417379	-0.291867	-1.457368
C	1.370185	0.594372	-0.696813
C	-0.544573	-3.546079	-0.026679
C	2.240388	0.079140	0.260810
C	1.412605	1.966187	-0.945070
C	-0.447268	-3.938290	-2.062719
C	3.121915	0.896859	0.954651
C	2.284005	2.799920	-0.263134
C	3.133639	2.255292	0.687589
H	-1.168286	1.128224	-1.335613
H	-1.638763	-0.362172	-2.072746
H	-2.702037	-2.202542	0.851691
H	-3.209564	-1.755029	-0.770000
H	-1.421239	2.313579	0.343533
H	-1.488884	1.698877	1.996734
H	-2.826046	2.616569	1.343229
H	-4.535194	1.623849	-0.089077
H	-4.284817	0.101169	-0.917787
H	-3.298800	1.501930	-1.325094
H	-4.161360	0.799452	2.249333
H	-4.258572	-0.772754	1.488888
H	-2.907261	-0.391143	2.561302
H	0.619944	-0.172283	-2.524989
H	0.636547	-1.333897	-1.228820
H	-0.188185	0.125933	1.206766
H	-0.406461	-3.523070	1.042338
H	2.236453	-0.982921	0.474519
H	0.760010	2.400613	-1.693476
H	-0.150313	-4.361006	-3.010065
H	3.787624	0.474574	1.695519
H	2.301430	3.860564	-0.475410

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	1.733886
O2	C6	1.413870
O2	H37	0.962619
N3	C9	1.444838
N3	C15	1.335049
N3	N4	1.334854
N4	C18	1.309417
N5	C18	1.347447
N5	C15	1.312357
C6	C7	1.568010
C6	C8	1.550284
C6	C9	1.537490
C7	C10	1.534329
C7	C12	1.533365
C7	C11	1.531977
C8	C13	1.534883
C8	H23	1.091687
C8	H22	1.091483
C9	H24	1.089076
C9	H25	1.087703
C10	H26	1.091977
C10	H27	1.091770
C10	H28	1.091545
C11	H29	1.092111
C11	H30	1.091673
C11	H31	1.090636
C12	H32	1.091973
C12	H33	1.091598
C12	H34	1.091074
C13	C14	1.507217
C13	H35	1.093228
C13	H36	1.089080
C14	C17	1.394743
C14	C16	1.392752
C15	H38	1.078147
C16	C19	1.388225
C16	H39	1.083356
C17	C20	1.385455
C17	H40	1.083844
C18	H41	1.079044
C19	C21	1.384485
C19	H42	1.081840
C20	C21	1.386496
C20	H43	1.081818

Solvation input


CPCM Dielectric	-0.02285808Eh
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	-1322.73710367	Eh
Nuclear Repulsion	1882.03788715	Eh
Electronic Energy	-3204.77499082	Eh
One Electron Energy	-5545.50104043	Eh
Two Electron Energy	2340.72604961	Eh
Potential Energy	-2640.91036710	Eh
Kinetic Energy	1318.17326343	Eh
Virial Ratio	2.00346225
Dispersion correction	-0.025521606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.48185	31.86837	-1.61348
y	-1.32344	2.48045	1.15701
z	-2.32612	2.49367	0.16755
μ [Debye]			5.06453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73710367	Eh
Final Single Point Energy	-1322.76262527
CPCM Dielectric	-0.02285808	Eh
Nuclear Repulsion	1882.03788715	Eh
Dispersion correction	-0.025521606	Eh

Report data

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