tebuconazole_CONF24_octanol

Title:	tebuconazole_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206476
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_CONF24_octanol
Cl	3.807452	3.988446	0.519426
O	-0.716887	-0.272774	1.143168
N	-1.417499	-2.976008	0.210129
N	-0.381817	-3.115059	1.043769
N	-0.400397	-4.777399	-0.447231
C	-1.646167	-0.499311	0.108132
C	-2.704139	0.648009	0.220553
C	-0.968145	-0.505602	-1.291861
C	-2.333294	-1.862644	0.342227
C	-3.743468	0.563238	-0.901150
C	-3.443452	0.592506	1.563733
C	-2.006058	2.010961	0.136142
C	0.547040	-0.737600	-1.326234
C	1.368280	0.434171	-0.857755
C	-1.414338	-3.972919	-0.673883
C	1.320611	1.647145	-1.540208
C	2.207708	0.343830	0.247561
C	0.201125	-4.207331	0.610748
C	2.063301	2.742834	-1.127856
C	2.963914	1.424634	0.675764
C	2.878066	2.622775	-0.013928
H	-1.161956	0.433943	-1.810498
H	-1.440566	-1.264296	-1.921930
H	-2.765118	-1.913961	1.341165
H	-3.133941	-2.029327	-0.375442
H	-4.446368	1.394551	-0.816978
H	-4.337588	-0.351507	-0.859731
H	-3.300051	0.624814	-1.895965
H	-4.084208	-0.285384	1.662435
H	-4.096378	1.462346	1.659334
H	-2.757486	0.605944	2.410690
H	-1.507596	2.175339	-0.819636
H	-2.745440	2.807096	0.246778
H	-1.261724	2.143851	0.920330
H	0.808807	-0.944662	-2.367806
H	0.835811	-1.633349	-0.774191
H	-0.252005	-1.096637	1.345372
H	-2.161009	-4.075938	-1.445683
H	0.692255	1.750011	-2.417487
H	2.281239	-0.588690	0.794226
H	1.089129	-4.603465	1.077998
H	2.005953	3.676067	-1.672171
H	3.606041	1.330733	1.541388

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	1.735881
O2	C6	1.409319
O2	H37	0.967343
N3	C9	1.447657
N3	N4	1.336760
N3	C15	1.332411
N4	C18	1.311635
N5	C18	1.343922
N5	C15	1.314015
C6	C7	1.564700
C6	C8	1.555549
C6	C9	1.544546
C7	C11	1.534209
C7	C12	1.533649
C7	C10	1.531538
C8	C13	1.533229
C8	H23	1.093520
C8	H22	1.090547
C9	H24	1.089487
C9	H25	1.088057
C10	H26	1.091895
C10	H27	1.091537
C10	H28	1.090902
C11	H30	1.091821
C11	H29	1.091330
C11	H31	1.089984
C12	H33	1.092134
C12	H32	1.090411
C12	H34	1.089332
C13	C14	1.505641
C13	H35	1.093741
C13	H36	1.091103
C14	C16	1.392595
C14	C17	1.390872
C15	H38	1.078798
C16	C19	1.386419
C16	H39	1.083989
C17	C20	1.386846
C17	H40	1.083440
C18	H41	1.078794
C19	C21	1.385313
C19	H42	1.081893
C20	C21	1.385131
C20	H43	1.081873

Solvation input


CPCM Dielectric	-0.02523717Eh
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	-1322.73621382	Eh
Nuclear Repulsion	1884.58092760	Eh
Electronic Energy	-3207.31714142	Eh
One Electron Energy	-5551.02465611	Eh
Two Electron Energy	2343.70751469	Eh
Potential Energy	-2640.91346839	Eh
Kinetic Energy	1318.17725457	Eh
Virial Ratio	2.00345853
Dispersion correction	-0.025541381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.01507	29.90343	-2.11163
y	-5.73640	5.08878	-0.64762
z	-4.45809	3.43016	-1.02793
μ [Debye]			6.19232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73621382	Eh
Final Single Point Energy	-1322.7617552
CPCM Dielectric	-0.02523717	Eh
Nuclear Repulsion	1884.5809276	Eh
Dispersion correction	-0.025541381	Eh

Report data

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