tebuconazole_CONF84_water

Title:	tebuconazole_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433576
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF84_water
Cl	4.817630	4.483031	-1.174647
O	-1.276016	-0.782163	1.848832
N	-1.841241	-3.160516	0.145271
N	-2.046147	-3.512979	1.417741
N	-3.240954	-4.820749	0.048682
C	-1.371104	-0.695097	0.438731
C	-2.802187	-0.184363	0.020079
C	-0.291462	0.315077	0.004367
C	-0.981319	-2.047682	-0.192795
C	-3.933971	-0.966068	0.704167
C	-2.977214	1.281876	0.441674
C	-3.014291	-0.274883	-1.493739
C	1.158857	-0.055703	0.337230
C	2.088754	1.067313	-0.027386
C	-2.558089	-3.944731	-0.654598
C	2.180864	2.208188	0.767390
C	2.856815	1.011297	-1.186256
C	-2.893099	-4.506950	1.307690
C	3.013781	3.261594	0.423593
C	3.698606	2.053661	-1.547933
C	3.768290	3.173341	-0.736300
H	-0.503137	1.269105	0.491120
H	-0.371033	0.497276	-1.070547
H	-0.953901	-1.976203	-1.278159
H	0.022140	-2.318920	0.132367
H	-4.884606	-0.482772	0.473157
H	-3.845270	-0.972542	1.789902
H	-4.032466	-1.993553	0.361042
H	-4.017940	1.579935	0.305704
H	-2.374819	1.969509	-0.152033
H	-2.731372	1.437192	1.493179
H	-2.235700	0.237497	-2.060402
H	-3.064647	-1.304140	-1.852368
H	-3.963366	0.193497	-1.761490
H	1.475015	-0.950319	-0.201639
H	1.249914	-0.277210	1.402613
H	-1.678391	-1.613270	2.138366
H	-2.547886	-3.856168	-1.729228
H	1.596842	2.280334	1.677123
H	2.805140	0.135912	-1.822159
H	-3.269821	-5.026772	2.174368
H	3.074828	4.137058	1.055579
H	4.291072	1.986915	-2.450274

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	1.734517
O2	C6	1.415983
O2	H37	0.967716
N3	C15	1.329908
N3	N4	1.336187
N3	C9	1.446428
N4	C18	1.310503
N5	C15	1.314654
N5	C18	1.343344
C6	C8	1.541023
C6	C9	1.542804
C6	C7	1.576108
C7	C12	1.531283
C7	C11	1.535654
C7	C10	1.536221
C8	C13	1.533526
C8	H23	1.093146
C8	H22	1.091744
C9	H24	1.088061
C9	H25	1.089142
C10	H27	1.089372
C10	H26	1.091168
C10	H28	1.087732
C11	H29	1.091072
C11	H31	1.090974
C11	H30	1.090049
C12	H34	1.091702
C12	H32	1.090800
C12	H33	1.091110
C13	H36	1.091970
C13	H35	1.091180
C13	C14	1.502937
C14	C17	1.391415
C14	C16	1.393467
C15	H38	1.078321
C16	C19	1.386222
C16	H39	1.083467
C17	C20	1.387784
C17	H40	1.083209
C18	H41	1.078548
C19	H42	1.081467
C19	C21	1.386515
C20	C21	1.384661
C20	H43	1.081522

Solvation input


CPCM Dielectric	-0.03033152Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1322.73054423	Eh
Nuclear Repulsion	1802.34337244	Eh
Electronic Energy	-3125.07391666	Eh
One Electron Energy	-5386.01649700	Eh
Two Electron Energy	2260.94258034	Eh
Potential Energy	-2640.92417212	Eh
Kinetic Energy	1318.19362789	Eh
Virial Ratio	2.00344177
Dispersion correction	-0.023282170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.85796	30.56453	-0.29343
y	-10.87257	10.55973	-0.31284
z	1.23112	-2.46818	-1.23706
μ [Debye]			3.32799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73054423	Eh
Final Single Point Energy	-1322.7538264
CPCM Dielectric	-0.03033152	Eh
Nuclear Repulsion	1802.34337244	Eh
Dispersion correction	-0.023282170	Eh

Report data

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