fenbuconazole_CONF14_water

Title:	fenbuconazole_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465477
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_CONF14_water
Cl	1.063251	-4.747625	-1.977183
N	-1.151564	3.329420	0.482098
N	-1.986993	3.069974	-0.530318
N	-3.163238	3.956792	1.071328
N	-0.317870	1.314252	3.416059
C	0.482041	1.492758	0.933221
C	2.015347	1.278007	0.932655
C	0.250461	2.959194	0.494279
C	-0.296020	0.553654	0.018520
C	2.515025	-0.051744	1.495603
C	2.184200	-1.253228	0.655983
C	0.020026	1.373180	2.317264
C	-1.435053	-0.120359	0.443271
C	0.108227	0.422096	-1.308765
C	2.825394	-1.463103	-0.562214
C	1.213808	-2.164163	1.055818
C	-2.147879	-0.925589	-0.435409
C	-0.603095	-0.381708	-2.184869
C	-1.897411	3.858802	1.441585
C	-1.733624	-1.061989	-1.750633
C	2.492885	-2.534347	-1.375923
C	0.864729	-3.243241	0.256459
C	-3.188507	3.460974	-0.156013
C	1.506535	-3.414814	-0.958639
H	2.455143	2.084682	1.523185
H	2.376821	1.415903	-0.087502
H	0.747174	3.650104	1.173104
H	0.657334	3.113693	-0.503855
H	2.141213	-0.193290	2.512062
H	3.599722	0.038936	1.583559
H	-1.781617	-0.035401	1.465365
H	0.982443	0.947551	-1.672224
H	-1.666706	2.665654	-1.407205
H	0.703532	-2.023739	2.001185
H	-3.028722	-1.446582	-0.084351
H	-0.270407	-0.476453	-3.210128
H	-1.482201	4.172647	2.386361
H	-2.287136	-1.690561	-2.435458
H	2.995923	-2.677318	-2.322906
H	0.098400	-3.935095	0.579141
H	-4.049943	3.373984	-0.798015
H	3.590692	-0.771330	-0.894086

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	1.735027
N2	C8	1.450134
N2	N3	1.337999
N2	C19	1.325575
N3	H33	1.017344
N3	C23	1.317809
N4	C19	1.322502
N4	C23	1.323949
N5	C12	1.151085
C6	C8	1.548139
C6	C7	1.548272
C6	C9	1.524458
C6	C12	1.464012
C7	H26	1.091054
C7	C10	1.528014
C7	H25	1.092186
C8	H28	1.088893
C8	H27	1.088524
C9	C13	1.390001
C9	C14	1.393703
C10	H29	1.092227
C10	H30	1.092029
C10	C11	1.502655
C11	C15	1.392545
C11	C16	1.389723
C13	C17	1.388739
C13	H31	1.082590
C14	C18	1.385510
C14	H32	1.082801
C15	C21	1.385730
C15	H42	1.083684
C16	H34	1.083429
C16	C22	1.387530
C17	H35	1.081924
C17	C20	1.385650
C18	H36	1.082042
C18	C20	1.389042
C19	H37	1.078656
C20	H38	1.081880
C21	H39	1.081788
C21	C24	1.386447
C22	C24	1.384852
C22	H40	1.081687
C23	H41	1.077871

Solvation input


CPCM Dielectric	-0.13651690Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1413.97586302	Eh
Nuclear Repulsion	2182.63351971	Eh
Electronic Energy	-3596.60938273	Eh
One Electron Energy	-6241.85560514	Eh
Two Electron Energy	2645.24622241	Eh
Potential Energy	-2822.99861768	Eh
Kinetic Energy	1409.02275465	Eh
Virial Ratio	2.00351528

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.36239	-4.36457	-1.00218
y	14.65693	-8.18183	6.47510
z	2.14583	-4.02982	-1.88399
μ [Debye]			17.32915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.97586302	Eh
Dispersion correction	-0.02813969	Eh
Final Single Point Energy	-1414.00400272	Eh
CPCM Dielectric	-0.1365169	Eh
Nuclear Repulsion	2182.63351971	Eh

Report data

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