tebuconazole_CONF33_octanol

Title:	tebuconazole_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206463
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_CONF33_octanol
Cl	3.724973	4.025849	1.123351
O	-0.636697	-0.660973	1.128837
N	-1.487991	-3.030511	-0.399132
N	-0.427403	-3.387514	0.332030
N	-0.601685	-4.700889	-1.465275
C	-1.585483	-0.591056	0.088312
C	-2.580195	0.547745	0.490482
C	-0.920073	-0.306348	-1.290738
C	-2.341987	-1.935258	0.011561
C	-3.282919	0.227052	1.815877
C	-1.814975	1.862910	0.680338
C	-3.655708	0.760126	-0.579376
C	0.600733	-0.488359	-1.371896
C	1.391917	0.625271	-0.739293
C	-1.578068	-3.821407	-1.467373
C	2.188105	0.419341	0.382054
C	1.350059	1.908082	-1.280483
C	0.075290	-4.390747	-0.346686
C	2.910772	1.453420	0.958554
C	2.059954	2.958128	-0.719047
C	2.834202	2.720632	0.404917
H	-1.144947	0.709579	-1.616793
H	-1.376304	-0.940691	-2.055424
H	-2.767816	-2.197748	0.979659
H	-3.154895	-1.888698	-0.710062
H	-3.881695	1.084260	2.130780
H	-2.574681	0.014816	2.616859
H	-3.970873	-0.617297	1.740960
H	-1.318957	2.202271	-0.229722
H	-1.056202	1.791586	1.458786
H	-2.512100	2.651350	0.972764
H	-3.241001	1.007729	-1.557599
H	-4.304873	-0.108454	-0.704957
H	-4.302207	1.591516	-0.290628
H	0.857449	-0.529362	-2.434126
H	0.915324	-1.448792	-0.960024
H	-0.203377	-1.526164	1.108525
H	-2.360947	-3.726388	-2.203642
H	2.255676	-0.567470	0.822502
H	0.752206	2.102127	-2.163744
H	0.958983	-4.915424	-0.018423
H	3.521607	1.268916	1.832244
H	2.009801	3.946142	-1.156946

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	1.735861
O2	C6	1.409885
O2	H37	0.967850
N3	C9	1.448295
N3	N4	1.336748
N3	C15	1.332205
N4	C18	1.311424
N5	C18	1.343773
N5	C15	1.314084
C6	C7	1.564628
C6	C8	1.557436
C6	C9	1.544367
C7	C10	1.534059
C7	C11	1.533384
C7	C12	1.531806
C8	C13	1.533808
C8	H23	1.093290
C8	H22	1.090407
C9	H24	1.089700
C9	H25	1.087992
C10	H26	1.092017
C10	H28	1.091704
C10	H27	1.090054
C11	H31	1.092307
C11	H29	1.090600
C11	H30	1.089406
C12	H34	1.092037
C12	H33	1.091612
C12	H32	1.090967
C13	C14	1.505434
C13	H35	1.093580
C13	H36	1.091347
C14	C17	1.392926
C14	C16	1.390590
C15	H38	1.078898
C16	C19	1.387054
C16	H39	1.082754
C17	C20	1.386275
C17	H40	1.084081
C18	H41	1.078868
C19	C21	1.384992
C19	H42	1.081894
C20	C21	1.385337
C20	H43	1.081870

Solvation input


CPCM Dielectric	-0.02509628Eh
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	-1322.73614937	Eh
Nuclear Repulsion	1880.10356295	Eh
Electronic Energy	-3202.83971232	Eh
One Electron Energy	-5542.06763804	Eh
Two Electron Energy	2339.22792572	Eh
Potential Energy	-2640.91121403	Eh
Kinetic Energy	1318.17506466	Eh
Virial Ratio	2.00346015
Dispersion correction	-0.025459402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.71655	28.65190	-2.06465
y	-5.54781	5.13856	-0.40925
z	-3.68587	2.64877	-1.03710
μ [Debye]			5.96421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73614937	Eh
Final Single Point Energy	-1322.76160877
CPCM Dielectric	-0.02509628	Eh
Nuclear Repulsion	1880.10356295	Eh
Dispersion correction	-0.025459402	Eh

Report data

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