fenbuconazole_CONF13_water

Title:	fenbuconazole_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209211
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF13_water
Cl	4.623580	0.217295	-1.549118
N	-3.432539	0.604352	0.289731
N	-4.163110	0.042458	-0.678463
N	-4.006219	2.258169	-0.998424
N	-1.816427	-2.469912	-1.058626
C	-1.396774	-0.728278	0.845189
C	-0.794364	-1.508880	2.041295
C	-2.776353	-0.185697	1.296446
C	-0.516870	0.430202	0.385565
C	0.347658	-2.473280	1.712632
C	1.473313	-1.861425	0.926745
C	-1.628532	-1.681906	-0.240603
C	-0.196972	1.429070	1.303709
C	-0.050467	0.549728	-0.916559
C	1.750612	-2.281025	-0.368773
C	2.229982	-0.820154	1.459869
C	0.580614	2.512304	0.930421
C	0.740555	1.628741	-1.288599
C	-3.341132	1.919070	0.077373
C	1.058699	2.614135	-0.368936
C	2.729427	-1.661331	-1.134001
C	3.203928	-0.183469	0.711569
C	-4.482623	1.070552	-1.418686
C	3.435988	-0.605112	-0.588959
H	-1.593672	-2.085832	2.511335
H	-0.471178	-0.776777	2.782373
H	-3.433846	-1.006873	1.574324
H	-2.637356	0.432805	2.181451
H	-0.045939	-3.335895	1.171853
H	0.719799	-2.859361	2.664695
H	-0.546540	1.372905	2.327562
H	-0.281101	-0.204723	-1.657309
H	1.181699	-3.092956	-0.804736
H	2.043113	-0.478745	2.470956
H	0.817586	3.275811	1.659788
H	1.107627	1.692611	-2.304352
H	-2.803901	2.585092	0.733543
H	1.673496	3.455566	-0.660242
H	2.921814	-1.992543	-2.145537
H	3.765281	0.638726	1.133413
H	-5.097433	0.960651	-2.298070

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	C24	1.734541
N2	C8	1.438135
N2	N3	1.336734
N2	C19	1.334891
N3	C23	1.306521
N4	C23	1.346854
N4	C19	1.309453
N5	C12	1.151269
C6	C7	1.550131
C6	C8	1.549602
C6	C9	1.525635
C6	C12	1.463579
C7	C10	1.530458
C7	H25	1.092110
C7	H26	1.090697
C8	H28	1.088622
C8	H27	1.088046
C9	C13	1.393937
C9	C14	1.388289
C10	C11	1.503025
C10	H30	1.092690
C10	H29	1.091543
C11	C16	1.393203
C11	C15	1.389721
C13	C17	1.384695
C13	H31	1.083341
C14	C18	1.388668
C14	H32	1.082173
C15	C21	1.388407
C15	H33	1.083032
C16	C22	1.383435
C16	H34	1.083410
C17	C20	1.388259
C17	H35	1.082162
C18	C20	1.384918
C18	H36	1.081931
C19	H37	1.078314
C20	H38	1.082054
C21	C24	1.382714
C21	H39	1.081628
C22	C24	1.386726
C22	H40	1.081237
C23	H41	1.078604

Solvation input


CPCM Dielectric	-0.04145597Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1413.53090035	Eh
Nuclear Repulsion	2186.86478461	Eh
Electronic Energy	-3600.39568496	Eh
One Electron Energy	-6273.63032545	Eh
Two Electron Energy	2673.23464048	Eh
Potential Energy	-2822.30921107	Eh
Kinetic Energy	1408.77831072	Eh
Virial Ratio	2.00337355
Dispersion correction	-0.028160094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.86810	9.49285	0.62475
y	-1.19999	1.74748	0.54748
z	13.28330	-9.79163	3.49167
μ [Debye]			9.12282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53090035	Eh
Final Single Point Energy	-1413.55906045
CPCM Dielectric	-0.04145597	Eh
Nuclear Repulsion	2186.86478461	Eh
Dispersion correction	-0.028160094	Eh

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