tebuconazole_CONF136_octanol

Title:	tebuconazole_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433655
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_CONF136_octanol
Cl	4.981465	3.988024	-1.281836
O	-1.721730	-0.827813	1.656103
N	-1.649229	-3.039920	0.084604
N	-0.820747	-3.404923	1.067890
N	-2.333343	-5.006060	0.697723
C	-1.729772	-0.511872	0.284357
C	-3.141429	0.093662	-0.002113
C	-0.607690	0.493734	-0.045358
C	-1.460356	-1.780329	-0.593742
C	-4.230950	-0.975434	0.134428
C	-3.464735	1.209557	1.000141
C	-3.213172	0.684251	-1.413057
C	0.739998	0.147243	0.595092
C	1.815275	1.092019	0.139590
C	-2.543306	-4.005767	-0.125796
C	2.589666	0.811264	-0.982721
C	2.037951	2.293565	0.807267
C	-1.271590	-4.586588	1.408923
C	3.563146	1.693389	-1.427634
C	3.005086	3.190067	0.378079
C	3.762895	2.879589	-0.739767
H	-0.888159	1.497293	0.281905
H	-0.483683	0.553920	-1.130608
H	-2.091474	-1.789586	-1.479883
H	-0.433464	-1.776890	-0.960255
H	-5.216075	-0.508654	0.070430
H	-4.181741	-1.497078	1.090671
H	-4.196791	-1.717773	-0.664301
H	-4.429493	1.655625	0.748940
H	-2.732705	2.018469	0.988011
H	-3.537929	0.840579	2.023172
H	-2.558202	1.547216	-1.539413
H	-2.961311	-0.038569	-2.192450
H	-4.230120	1.023930	-1.620267
H	1.037136	-0.877762	0.353616
H	0.653783	0.198755	1.681868
H	-1.013438	-1.455139	1.852018
H	-3.311282	-3.946281	-0.880749
H	2.439392	-0.116321	-1.522679
H	1.451668	2.537951	1.685319
H	-0.815166	-5.166270	2.196175
H	4.159043	1.453846	-2.298176
H	3.165784	4.116062	0.913892

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	1.734180
O2	C6	1.407683
O2	H37	0.966229
N3	C15	1.332855
N3	C9	1.443051
N3	N4	1.336586
N4	C18	1.309922
N5	C18	1.345021
N5	C15	1.312575
C6	C7	1.562534
C6	C9	1.566086
C6	C8	1.542408
C7	C12	1.531243
C7	C11	1.534360
C7	C10	1.532536
C8	C13	1.531827
C8	H23	1.093969
C8	H22	1.092197
C9	H24	1.087953
C9	H25	1.090344
C10	H27	1.090383
C10	H28	1.090964
C10	H26	1.091994
C11	H30	1.091033
C11	H29	1.092171
C11	H31	1.089998
C12	H34	1.092017
C12	H32	1.090715
C12	H33	1.092408
C13	H36	1.091407
C13	H35	1.094183
C13	C14	1.502100
C14	C16	1.392152
C14	C17	1.392512
C15	H38	1.078554
C16	C19	1.386995
C16	H39	1.083767
C17	C20	1.386819
C17	H40	1.083710
C18	H41	1.078944
C19	C21	1.385688
C19	H42	1.081812
C20	H43	1.081844
C20	C21	1.385731

Solvation input


CPCM Dielectric	-0.02590020Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.73800650	Eh
Nuclear Repulsion	1802.84754308	Eh
Electronic Energy	-3125.58554958	Eh
One Electron Energy	-5387.04947512	Eh
Two Electron Energy	2261.46392554	Eh
Potential Energy	-2640.90976229	Eh
Kinetic Energy	1318.17175578	Eh
Virial Ratio	2.00346408
Dispersion correction	-0.022867211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.14307	34.46454	-0.67852
y	-6.72642	6.99207	0.26565
z	1.40450	-2.59128	-1.18679
μ [Debye]			3.53979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7380065	Eh
Final Single Point Energy	-1322.76087371
CPCM Dielectric	-0.0259002	Eh
Nuclear Repulsion	1802.84754308	Eh
Dispersion correction	-0.022867211	Eh

Report data

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