tebuconazole_CONF25_water

Title:	tebuconazole_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433593
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_CONF25_water
Cl	5.144028	2.512471	-1.489824
O	-2.527505	-0.248107	1.782677
N	-1.301605	-2.522476	0.452820
N	-0.270275	-2.781793	-0.355301
N	0.132941	-3.576323	1.702910
C	-2.402081	-0.273677	0.372406
C	-3.623823	0.456162	-0.291118
C	-1.065294	0.361650	-0.086266
C	-2.452787	-1.766097	0.013478
C	-3.442055	0.586290	-1.806327
C	-4.932825	-0.296434	-0.025204
C	-3.776466	1.863082	0.300501
C	0.077623	0.336846	0.936005
C	1.343879	0.881897	0.336304
C	-1.044654	-2.995892	1.671488
C	1.707299	2.213898	0.511479
C	2.177365	0.069214	-0.429262
C	0.561366	-3.408711	0.438351
C	2.869881	2.725912	-0.047713
C	3.343348	0.560007	-0.995873
C	3.680946	1.889675	-0.796617
H	-1.223717	1.408283	-0.354990
H	-0.737740	-0.123475	-1.008731
H	-3.328113	-2.228989	0.466470
H	-2.528313	-1.905650	-1.062196
H	-2.585750	1.204544	-2.076543
H	-4.325032	1.058248	-2.241526
H	-3.324281	-0.378936	-2.301570
H	-5.080857	-0.500556	1.036216
H	-4.992956	-1.242916	-0.564650
H	-5.778416	0.307035	-0.360848
H	-4.053672	1.843572	1.356012
H	-2.877891	2.474130	0.197635
H	-4.576761	2.392017	-0.219742
H	0.265278	-0.668333	1.312843
H	-0.186600	0.943922	1.803849
H	-2.412807	0.655651	2.095045
H	-1.737644	-2.915737	2.492909
H	1.079273	2.869454	1.102546
H	1.916192	-0.970346	-0.585759
H	1.512091	-3.774862	0.083920
H	3.138383	3.762050	0.106971
H	3.980864	-0.089926	-1.579651

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	1.734653
O2	H37	0.963072
O2	C6	1.416068
N3	C9	1.445804
N3	C15	1.332403
N3	N4	1.335645
N4	C18	1.309403
N5	C15	1.313247
N5	C18	1.345642
C6	C9	1.535812
C6	C7	1.570217
C6	C8	1.549522
C7	C10	1.531611
C7	C12	1.533863
C7	C11	1.533166
C8	H22	1.092131
C8	C13	1.533595
C8	H23	1.092511
C9	H25	1.087315
C9	H24	1.088883
C10	H26	1.090189
C10	H27	1.091692
C10	H28	1.091237
C11	H30	1.091076
C11	H29	1.090959
C11	H31	1.091722
C12	H34	1.091282
C12	H33	1.091512
C12	H32	1.091479
C13	C14	1.503372
C13	H36	1.091562
C13	H35	1.089773
C14	C16	1.391757
C14	C17	1.393285
C15	H38	1.077679
C16	H39	1.083296
C16	C19	1.387966
C17	H40	1.083230
C17	C20	1.386161
C18	H41	1.078687
C19	H42	1.081482
C19	C21	1.384910
C20	C21	1.386251
C20	H43	1.081497

Solvation input


CPCM Dielectric	-0.03006000Eh
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	-1322.73084294	Eh
Nuclear Repulsion	1846.05044554	Eh
Electronic Energy	-3168.78128848	Eh
One Electron Energy	-5473.72096369	Eh
Two Electron Energy	2304.93967521	Eh
Potential Energy	-2640.92255337	Eh
Kinetic Energy	1318.19171043	Eh
Virial Ratio	2.00344345
Dispersion correction	-0.024263210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.45509	39.92603	-2.52906
y	0.22947	0.95152	1.18099
z	1.63742	-1.68144	-0.04401
μ [Debye]			7.09557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73084294	Eh
Final Single Point Energy	-1322.75510615
CPCM Dielectric	-0.03006	Eh
Nuclear Repulsion	1846.05044554	Eh
Dispersion correction	-0.024263210	Eh

Report data

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