tebuconazole_CONF28_octanol

Title:	tebuconazole_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433636
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF28_octanol
Cl	3.925818	3.896715	0.852363
O	-0.640278	-0.527170	1.161925
N	-1.483117	-2.985358	-0.232137
N	-0.403820	-3.299623	0.491181
N	-0.575697	-4.662532	-1.269484
C	-1.622787	-0.529177	0.150513
C	-2.634181	0.603191	0.528174
C	-1.006500	-0.287798	-1.257206
C	-2.348056	-1.892277	0.160671
C	-3.709074	0.783232	-0.548335
C	-3.336494	0.296885	1.857168
C	-1.884706	1.930726	0.694006
C	0.501241	-0.527717	-1.398728
C	1.358212	0.567388	-0.821674
C	-1.571566	-3.805092	-1.278552
C	2.238188	0.335060	0.229737
C	1.302653	1.854704	-1.350746
C	0.109684	-4.310257	-0.168507
C	3.033406	1.346800	0.747889
C	2.083366	2.882913	-0.845816
C	2.943804	2.618882	0.207497
H	-1.204510	0.733436	-1.584270
H	-1.521843	-0.911665	-1.992590
H	-2.730267	-2.121001	1.155146
H	-3.189337	-1.897906	-0.529423
H	-4.383566	1.592462	-0.260618
H	-4.329425	-0.105180	-0.681917
H	-3.296691	1.048609	-1.522641
H	-2.628382	0.064733	2.652860
H	-4.045183	-0.530125	1.782272
H	-3.912166	1.167011	2.179219
H	-2.593700	2.719626	0.954606
H	-1.138152	1.886353	1.485776
H	-1.376446	2.250016	-0.216972
H	0.712178	-0.598243	-2.469516
H	0.801298	-1.489832	-0.980942
H	-0.193831	-1.385549	1.176097
H	-2.368331	-3.747691	-2.003738
H	2.317274	-0.656529	0.658492
H	0.640096	2.069483	-2.181452
H	1.011025	-4.805225	0.157933
H	3.709945	1.141572	1.566857
H	2.021425	3.874655	-1.273706

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	1.735817
O2	H37	0.967642
O2	C6	1.410065
N3	C9	1.448186
N3	C15	1.332205
N3	N4	1.336725
N4	C18	1.311585
N5	C18	1.343873
N5	C15	1.314169
C6	C9	1.544073
C6	C7	1.564546
C6	C8	1.555553
C7	C11	1.534044
C7	C12	1.533480
C7	C10	1.531888
C8	C13	1.533256
C8	H23	1.093425
C8	H22	1.090458
C9	H24	1.089670
C9	H25	1.088125
C10	H28	1.090760
C10	H26	1.092050
C10	H27	1.091767
C11	H29	1.090157
C11	H31	1.091895
C11	H30	1.091694
C12	H33	1.089133
C12	H32	1.092222
C12	H34	1.090942
C13	H35	1.093643
C13	H36	1.090983
C13	C14	1.505538
C14	C17	1.392906
C14	C16	1.390611
C15	H38	1.078899
C16	C19	1.387253
C16	H39	1.083206
C17	H40	1.084059
C17	C20	1.386247
C18	H41	1.078875
C19	C21	1.385007
C19	H42	1.081911
C20	C21	1.385473
C20	H43	1.081887

Solvation input


CPCM Dielectric	-0.02512795Eh
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	-1322.73632256	Eh
Nuclear Repulsion	1880.73741567	Eh
Electronic Energy	-3203.47373822	Eh
One Electron Energy	-5543.32212057	Eh
Two Electron Energy	2339.84838234	Eh
Potential Energy	-2640.91053042	Eh
Kinetic Energy	1318.17420786	Eh
Virial Ratio	2.00346093
Dispersion correction	-0.025409053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.02946	29.87829	-2.15117
y	-4.96160	4.52616	-0.43544
z	-2.66232	1.70661	-0.95572
μ [Debye]			6.08470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73632256	Eh
Final Single Point Energy	-1322.76173161
CPCM Dielectric	-0.02512795	Eh
Nuclear Repulsion	1880.73741567	Eh
Dispersion correction	-0.025409053	Eh

Report data

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