tebuconazole_CONF90_water

Title:	tebuconazole_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465781
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_CONF90_water
Cl	-4.999476	4.453382	0.113181
O	1.241327	-0.989936	-1.542369
N	2.011022	-3.053502	0.254538
N	2.175820	-3.536138	-0.979800
N	3.403942	-4.738652	0.355619
C	1.385849	-0.643886	-0.172681
C	2.802122	-0.020521	0.114906
C	0.264598	0.343312	0.213501
C	1.111348	-1.953442	0.577068
C	3.938938	-0.784615	-0.579683
C	2.861792	1.423287	-0.408655
C	3.100126	0.012496	1.617142
C	-1.169502	-0.193018	0.116327
C	-2.156031	0.939926	0.119784
C	2.760764	-3.805250	1.042127
C	-2.499832	1.581272	-1.068070
C	-2.712932	1.409231	1.305387
C	3.029276	-4.539121	-0.897354
C	-3.373179	2.657576	-1.080845
C	-3.588496	2.486098	1.315046
C	-3.908898	3.103742	0.117217
H	0.348710	1.198382	-0.460350
H	0.431012	0.731325	1.220370
H	1.175372	-1.819629	1.653897
H	0.106815	-2.309171	0.351478
H	4.867608	-0.228008	-0.442577
H	3.787060	-0.885179	-1.654164
H	4.125542	-1.773625	-0.162880
H	2.604445	1.503926	-1.467732
H	3.880147	1.799920	-0.303807
H	2.213620	2.100986	0.146015
H	4.026593	0.562518	1.790825
H	2.318416	0.511410	2.191515
H	3.243529	-0.982854	2.041275
H	-1.390449	-0.860271	0.951545
H	-1.292960	-0.772614	-0.801054
H	1.429102	-0.218928	-2.090608
H	2.808799	-3.649887	2.108033
H	-2.081092	1.234059	-2.005144
H	-2.465168	0.926380	2.243046
H	3.348255	-5.098746	-1.761598
H	-3.630751	3.139220	-2.014481
H	-4.013458	2.834255	2.246794
H	1.756494	-3.072763	-1.782968

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	1.735196
O2	H37	0.964510
O2	C6	1.420099
N3	C15	1.321943
N3	N4	1.335547
N3	C9	1.457248
N4	C18	1.319530
N4	H44	1.017659
N5	C15	1.325221
N5	C18	1.322924
C6	C8	1.543017
C6	C9	1.533757
C6	C7	1.573887
C7	C12	1.531865
C7	C11	1.536964
C7	C10	1.535788
C8	C13	1.534189
C8	H23	1.091803
C8	H22	1.091922
C9	H25	1.089275
C9	H24	1.086998
C10	H27	1.089812
C10	H26	1.091347
C10	H28	1.089351
C11	H30	1.090822
C11	H29	1.092874
C11	H31	1.089524
C12	H32	1.091344
C12	H33	1.090821
C12	H34	1.091410
C13	C14	1.502269
C13	H36	1.092136
C13	H35	1.091620
C14	C17	1.391417
C14	C16	1.393026
C15	H38	1.078240
C16	H39	1.083516
C16	C19	1.386120
C17	C20	1.387929
C17	H40	1.083391
C18	H41	1.077889
C19	H42	1.081666
C19	C21	1.386150
C20	C21	1.385257
C20	H43	1.081647

Solvation input


CPCM Dielectric	-0.11912339Eh
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	-1323.17615432	Eh
Nuclear Repulsion	1823.49587264	Eh
Electronic Energy	-3146.67202696	Eh
One Electron Energy	-5406.58903494	Eh
Two Electron Energy	2259.91700798	Eh
Potential Energy	-2641.65449495	Eh
Kinetic Energy	1318.47834063	Eh
Virial Ratio	2.00356306

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	32.73232	-28.52397	4.20835
y	-11.02599	6.05984	-4.96615
z	1.42337	-2.06382	-0.64045
μ [Debye]			16.62558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17615432	Eh
Dispersion correction	-0.02407002	Eh
Final Single Point Energy	-1323.20022434	Eh
CPCM Dielectric	-0.11912339	Eh
Nuclear Repulsion	1823.49587264	Eh

Report data

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