fenbuconazole_CONF13_octanol

Title:	fenbuconazole_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465507
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF13_octanol
Cl	-0.121473	-4.913050	2.576155
N	0.291034	3.698088	-1.140105
N	-0.639330	4.436839	-0.511098
N	-0.242284	5.221229	-2.500072
N	-0.541585	1.034462	-3.193659
C	0.079291	1.224721	-0.663237
C	-1.254666	1.295823	0.116790
C	0.896735	2.536812	-0.514303
C	1.019133	0.111033	-0.203415
C	-2.195863	0.097512	-0.037055
C	-1.724292	-1.176740	0.605921
C	-0.252826	1.073560	-2.081394
C	1.258276	-0.063261	1.156947
C	1.693294	-0.696794	-1.112106
C	-1.198178	-2.215611	-0.153871
C	-1.778754	-1.333943	1.988109
C	2.127422	-1.048603	1.598655
C	2.566256	-1.681268	-0.669665
C	0.539069	4.163888	-2.344942
C	2.780946	-1.866304	0.687017
C	-0.705693	-3.366924	0.441468
C	-1.296660	-2.478605	2.603691
C	-0.956027	5.363337	-1.355755
C	-0.752816	-3.484890	1.820844
H	-1.798345	2.179813	-0.219586
H	-1.025534	1.466574	1.170172
H	1.029162	2.762757	0.542000
H	1.879307	2.408437	-0.965163
H	-2.407697	-0.075517	-1.094956
H	-3.146260	0.393714	0.412738
H	0.760781	0.558547	1.889706
H	1.539489	-0.581424	-2.177920
H	-1.156180	-2.125284	-1.232639
H	-2.196253	-0.545961	2.604452
H	2.289960	-1.178586	2.660762
H	3.072833	-2.307974	-1.392161
H	1.244599	3.767346	-3.057828
H	3.453904	-2.639777	1.033570
H	-0.289539	-4.158742	-0.167017
H	-1.343283	-2.580601	3.679773
H	-1.676983	6.145569	-1.187958
H	-0.285075	5.809854	-3.325505

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	C24	1.734569
N2	C19	1.315341
N2	C8	1.451573
N2	N3	1.344240
N3	C23	1.293113
N4	C19	1.323838
N4	H42	1.014717
N4	C23	1.356129
N5	C12	1.149802
C6	C12	1.464350
C6	C9	1.528084
C6	C8	1.553055
C6	C7	1.546913
C7	H25	1.090951
C7	H26	1.091454
C7	C10	1.531493
C8	H28	1.088670
C8	H27	1.088285
C9	C14	1.390251
C9	C13	1.392175
C10	H29	1.092688
C10	H30	1.092384
C10	C11	1.503168
C11	C15	1.390443
C11	C16	1.392165
C13	C17	1.386153
C13	H31	1.082166
C14	C18	1.388166
C14	H32	1.083017
C15	H33	1.083357
C15	C21	1.386539
C16	H34	1.084020
C16	C22	1.386220
C17	H35	1.082306
C17	C20	1.388097
C18	C20	1.385971
C18	H36	1.082304
C19	H37	1.078529
C20	H38	1.082235
C21	C24	1.385213
C21	H39	1.081857
C22	C24	1.386083
C22	H40	1.081910
C23	H41	1.076950

Solvation input


CPCM Dielectric	-0.11698646Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.99006135	Eh
Nuclear Repulsion	2140.41930336	Eh
Electronic Energy	-3554.40936471	Eh
One Electron Energy	-6160.23830425	Eh
Two Electron Energy	2605.82893955	Eh
Potential Energy	-2823.01708900	Eh
Kinetic Energy	1409.02702765	Eh
Virial Ratio	2.00352231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.56936	0.15052	0.71988
y	15.66626	-6.41985	9.24641
z	-4.74656	1.69468	-3.05188
μ [Debye]			24.81716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.99006135	Eh
Dispersion correction	-0.02657789	Eh
Final Single Point Energy	-1414.01663923	Eh
CPCM Dielectric	-0.11698646	Eh
Nuclear Repulsion	2140.41930336	Eh

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