tebuconazole_CONF36_water

Title:	tebuconazole_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466795
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_CONF36_water
Cl	-4.472395	2.244579	-1.915371
O	0.863909	-0.241296	-0.949703
N	1.356843	-2.382059	0.841697
N	0.240254	-2.724594	0.192906
N	0.227282	-3.769531	2.102796
C	1.867922	-0.071659	0.036171
C	3.053339	0.786007	-0.541672
C	1.326418	0.563848	1.338551
C	2.372211	-1.496554	0.286450
C	3.774992	0.054974	-1.681332
C	2.507950	2.098850	-1.115984
C	4.084349	1.121518	0.540801
C	-0.119386	0.288177	1.769850
C	-1.199093	0.782982	0.844276
C	1.323795	-3.032249	1.991844
C	-2.232785	-0.060180	0.444887
C	-1.214363	2.098439	0.382252
C	-0.430592	-3.548624	0.976524
C	-3.244319	0.378882	-0.396571
C	-2.212007	2.554721	-0.466806
C	-3.220923	1.686348	-0.851876
H	1.440845	1.646685	1.279689
H	1.977807	0.257283	2.160309
H	2.719397	-1.963244	-0.633590
H	3.189935	-1.510889	1.001936
H	4.377320	-0.784879	-1.331158
H	4.461505	0.744746	-2.175665
H	3.085712	-0.314990	-2.442274
H	1.931499	2.679437	-0.394013
H	1.882375	1.939092	-1.995764
H	3.342112	2.725977	-1.434346
H	4.492403	0.233162	1.026179
H	4.925066	1.650187	0.088087
H	3.680899	1.770902	1.317679
H	-0.238887	0.796855	2.730841
H	-0.296617	-0.763302	1.991647
H	0.387072	0.586583	-1.085858
H	2.118229	-2.950362	2.716523
H	-2.254307	-1.085441	0.794911
H	-0.434852	2.789242	0.680240
H	-1.382973	-3.964817	0.690921
H	-4.035131	-0.296697	-0.693661
H	-2.198727	3.577366	-0.818740
H	-0.010865	-2.282972	-0.688785

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	1.734597
O2	H37	0.965036
O2	C6	1.417310
N3	C9	1.457186
N3	C15	1.321619
N3	N4	1.336051
N4	H44	1.017580
N4	C18	1.320272
N5	C15	1.325985
N5	C18	1.322908
C6	C8	1.547026
C6	C9	1.532081
C6	C7	1.573120
C7	C11	1.533245
C7	C12	1.532089
C7	C10	1.534281
C8	H23	1.092509
C8	H22	1.090456
C8	C13	1.533741
C9	H25	1.086645
C9	H24	1.088490
C10	H28	1.091335
C10	H26	1.091226
C10	H27	1.091536
C11	H29	1.091155
C11	H30	1.091274
C11	H31	1.091086
C12	H33	1.091442
C12	H34	1.089959
C12	H32	1.091456
C13	H35	1.093864
C13	C14	1.505751
C13	H36	1.089134
C14	C17	1.394319
C14	C16	1.392463
C15	H38	1.078420
C16	H39	1.083577
C16	C19	1.387093
C17	H40	1.083348
C17	C20	1.387223
C18	H41	1.077875
C19	C21	1.384672
C19	H42	1.081690
C20	H43	1.081590
C20	C21	1.385735

Solvation input


CPCM Dielectric	-0.11811073Eh
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	-1323.17497278	Eh
Nuclear Repulsion	1921.68708427	Eh
Electronic Energy	-3244.86205706	Eh
One Electron Energy	-5601.75127124	Eh
Two Electron Energy	2356.88921419	Eh
Potential Energy	-2641.65423362	Eh
Kinetic Energy	1318.47926084	Eh
Virial Ratio	2.00356146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	37.68921	-34.51737	3.17184
y	1.58882	-4.86508	-3.27626
z	4.76826	-3.50126	1.26700
μ [Debye]			12.02992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17497278	Eh
Dispersion correction	-0.02701472	Eh
Final Single Point Energy	-1323.20198751	Eh
CPCM Dielectric	-0.11811073	Eh
Nuclear Repulsion	1921.68708427	Eh

Report data

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