tebuconazole_CONF56_water

Title:	tebuconazole_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465769
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_CONF56_water
Cl	-4.328708	3.307169	-1.268143
O	0.829790	-0.360003	-1.065379
N	1.626696	-2.766659	0.227412
N	0.803457	-3.249554	-0.707955
N	0.560554	-4.484299	1.067644
C	1.659739	-0.280186	0.078023
C	2.652743	0.927794	-0.051534
C	0.843702	-0.200354	1.395087
C	2.461244	-1.588303	0.038151
C	3.609922	0.740712	-1.234590
C	1.862046	2.218449	-0.297894
C	3.489933	1.104018	1.218541
C	-0.619289	-0.661605	1.349405
C	-1.553781	0.319736	0.690479
C	1.453452	-3.531077	1.292177
C	-1.710928	1.604018	1.210953
C	-2.289868	-0.020370	-0.441574
C	0.171563	-4.281200	-0.179831
C	-2.560780	2.525487	0.620526
C	-3.146511	0.888144	-1.048766
C	-3.270450	2.158670	-0.513125
H	0.846467	0.822547	1.771847
H	1.364503	-0.773280	2.166476
H	2.979319	-1.718035	-0.910619
H	3.200626	-1.627304	0.834714
H	4.351834	-0.039944	-1.059121
H	4.164204	1.665702	-1.402255
H	3.084027	0.507687	-2.161288
H	1.100496	2.407889	0.461391
H	1.373282	2.228665	-1.274573
H	2.546193	3.068836	-0.283123
H	2.886123	1.352147	2.091474
H	4.079102	0.217737	1.460400
H	4.195905	1.924217	1.075593
H	-0.936822	-0.791224	2.387126
H	-0.741990	-1.638812	0.882061
H	0.224506	0.390140	-1.085496
H	2.003563	-3.373009	2.205902
H	-1.164437	1.897860	2.099419
H	-2.196014	-1.013378	-0.864508
H	-0.553585	-4.857068	-0.731355
H	-2.667096	3.515560	1.043125
H	-3.703575	0.602794	-1.931026
H	0.732176	-2.817232	-1.624402

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	1.734650
O2	H37	0.964100
O2	C6	1.415116
N3	C9	1.456301
N3	C15	1.322147
N3	N4	1.336346
N4	C18	1.320037
N4	H44	1.015804
N5	C18	1.322406
N5	C15	1.325260
C6	C9	1.534656
C6	C7	1.569095
C6	C8	1.551434
C7	C12	1.531350
C7	C10	1.533236
C7	C11	1.533521
C8	H22	1.090084
C8	C13	1.534660
C8	H23	1.092940
C9	H25	1.087529
C9	H24	1.088759
C10	H28	1.090704
C10	H27	1.091305
C10	H26	1.091168
C11	H31	1.091528
C11	H30	1.092198
C11	H29	1.091952
C12	H34	1.091585
C12	H32	1.090031
C12	H33	1.091380
C13	H35	1.092929
C13	H36	1.090137
C13	C14	1.506814
C14	C17	1.392494
C14	C16	1.394621
C15	H38	1.078193
C16	C19	1.385625
C16	H39	1.083682
C17	C20	1.388495
C17	H40	1.083396
C18	H41	1.077795
C19	H42	1.081729
C19	C21	1.386849
C20	C21	1.384380
C20	H43	1.081724

Solvation input


CPCM Dielectric	-0.11991034Eh
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	-1323.17522336	Eh
Nuclear Repulsion	1906.02813490	Eh
Electronic Energy	-3229.20335826	Eh
One Electron Energy	-5571.09727602	Eh
Two Electron Energy	2341.89391776	Eh
Potential Energy	-2641.64767749	Eh
Kinetic Energy	1318.47245413	Eh
Virial Ratio	2.00356683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.57532	-29.90940	3.66592
y	-1.98023	-2.40989	-4.39012
z	6.45921	-6.29990	0.15931
μ [Debye]			14.54333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17522336	Eh
Dispersion correction	-0.0264452	Eh
Final Single Point Energy	-1323.20166856	Eh
CPCM Dielectric	-0.11991034	Eh
Nuclear Repulsion	1906.0281349	Eh

Report data

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