tebuconazole_CONF87_water

Title:	tebuconazole_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466807
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF87_water
Cl	-5.296605	2.539203	0.748080
O	2.587774	-0.576096	-1.546308
N	1.510391	-2.433422	0.332636
N	1.462812	-3.154608	-0.791241
N	-0.246747	-3.736060	0.422273
C	2.385489	-0.159255	-0.207926
C	3.501886	0.857049	0.219776
C	0.974410	0.443473	0.004060
C	2.544405	-1.446967	0.610999
C	3.551705	2.016149	-0.782986
C	3.232573	1.431895	1.613828
C	4.886713	0.198293	0.229534
C	-0.106534	0.047428	-1.009562
C	-1.420059	0.653653	-0.604753
C	0.459337	-2.803065	1.045359
C	-2.313978	-0.049742	0.197344
C	-1.750293	1.953756	-0.977250
C	0.395708	-3.927527	-0.717828
C	-3.507678	0.519019	0.616657
C	-2.937176	2.542122	-0.566743
C	-3.806683	1.815905	0.231393
H	1.033535	1.532635	-0.018412
H	0.630215	0.199910	1.013512
H	3.499712	-1.932428	0.417707
H	2.478843	-1.250987	1.678182
H	3.907089	1.702784	-1.766167
H	4.252209	2.771786	-0.424707
H	2.589235	2.512761	-0.915323
H	2.321560	2.028963	1.655398
H	4.057208	2.087279	1.899574
H	3.161462	0.660092	2.381942
H	5.101640	-0.329650	-0.700628
H	5.652771	0.966334	0.348547
H	5.016240	-0.502145	1.056338
H	-0.227498	-1.032272	-1.098215
H	0.163172	0.411350	-2.002801
H	2.393460	0.154109	-2.144068
H	0.248772	-2.384408	2.016592
H	-2.079513	-1.063132	0.501467
H	-1.071525	2.521318	-1.602620
H	0.123637	-4.614848	-1.502135
H	-4.192912	-0.045304	1.234678
H	-3.178433	3.552022	-0.869838
H	2.146189	-3.036111	-1.533304

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.734933
O2	H37	0.963470
O2	C6	1.416313
N3	N4	1.336216
N3	C9	1.455941
N3	C15	1.322620
N4	H44	1.015728
N4	C18	1.319661
N5	C15	1.325621
N5	C18	1.322588
C6	C9	1.534306
C6	C7	1.569122
C6	C8	1.548988
C7	C12	1.533558
C7	C10	1.533469
C7	C11	1.531783
C8	H22	1.090997
C8	C13	1.533858
C8	H23	1.093977
C9	H24	1.088874
C9	H25	1.087008
C10	H27	1.090897
C10	H26	1.091394
C10	H28	1.091094
C11	H30	1.091422
C11	H29	1.090029
C11	H31	1.091208
C12	H33	1.091282
C12	H32	1.090926
C12	H34	1.091327
C13	H36	1.091652
C13	H35	1.090066
C13	C14	1.502241
C14	C17	1.392148
C14	C16	1.391839
C15	H38	1.078381
C16	H39	1.083708
C16	C19	1.387167
C17	H40	1.083485
C17	C20	1.386860
C18	H41	1.077762
C19	C21	1.385549
C19	H42	1.081645
C20	H43	1.081651
C20	C21	1.385805

Solvation input


CPCM Dielectric	-0.12300534Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1323.17737707	Eh
Nuclear Repulsion	1865.36440905	Eh
Electronic Energy	-3188.54178612	Eh
One Electron Energy	-5489.94826141	Eh
Two Electron Energy	2301.40647529	Eh
Potential Energy	-2641.65578977	Eh
Kinetic Energy	1318.47841271	Eh
Virial Ratio	2.00356393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	42.62283	-37.98000	4.64283
y	0.85608	-4.77725	-3.92117
z	-1.35978	0.59978	-0.75999
μ [Debye]			15.56714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17737707	Eh
Dispersion correction	-0.02497244	Eh
Final Single Point Energy	-1323.2023495	Eh
CPCM Dielectric	-0.12300534	Eh
Nuclear Repulsion	1865.36440905	Eh

Report data

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