fenbuconazole_CONF103_water

Title:	fenbuconazole_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466552
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_CONF103_water
Cl	-4.601477	-3.727891	3.580674
N	1.273572	3.214736	-1.256009
N	1.470857	3.481940	-2.559428
N	3.244364	3.958019	-1.389966
N	-0.242844	0.600956	-3.634559
C	0.148515	1.013214	-1.081537
C	-1.043115	0.351254	-0.354927
C	0.079929	2.533523	-0.803002
C	1.493553	0.466542	-0.617203
C	-1.168189	-1.146797	-0.632993
C	-2.033831	-1.812393	0.396954
C	-0.040890	0.790817	-2.517335
C	1.759273	0.396356	0.750260
C	2.495038	0.109741	-1.513582
C	-3.421541	-1.804544	0.292609
C	-1.457198	-2.417132	1.510178
C	2.996281	-0.030213	1.206745
C	3.734326	-0.318648	-1.054293
C	2.344260	3.483438	-0.541727
C	3.989097	-0.391543	0.305692
C	-4.218057	-2.386695	1.267931
C	-2.235415	-3.008452	2.493752
C	2.679210	3.940406	-2.621892
C	-3.614841	-2.987673	2.361279
H	-1.962736	0.864512	-0.645109
H	-0.916112	0.526820	0.713868
H	-0.782994	2.987517	-1.285117
H	-0.001817	2.694883	0.270385
H	-0.180135	-1.612145	-0.622350
H	-1.582745	-1.304146	-1.630838
H	1.008326	0.684469	1.474610
H	2.326447	0.157625	-2.581929
H	-3.895168	-1.341232	-0.564473
H	-0.378334	-2.430599	1.612157
H	3.182472	-0.078990	2.271458
H	4.499714	-0.594028	-1.767576
H	2.459870	3.363367	0.523366
H	4.954320	-0.724976	0.663054
H	-5.295193	-2.373493	1.170385
H	-1.768106	-3.479000	3.348270
H	3.178107	4.272551	-3.516486
H	4.177550	4.274390	-1.148414

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	1.734444
N2	C8	1.447083
N2	C19	1.314828
N2	N3	1.345073
N3	C23	1.293913
N4	C23	1.355489
N4	H42	1.014531
N4	C19	1.324735
N5	C12	1.151096
C6	C8	1.547135
C6	C9	1.524331
C6	C12	1.465213
C6	C7	1.544712
C7	C10	1.528765
C7	H26	1.090539
C7	H25	1.092402
C8	H27	1.087741
C8	H28	1.088522
C9	C14	1.390602
C9	C13	1.394808
C10	H29	1.092205
C10	H30	1.091929
C10	C11	1.501048
C11	C15	1.391650
C11	C16	1.391935
C13	H31	1.082411
C13	C17	1.385831
C14	C18	1.389352
C14	H32	1.082627
C15	C21	1.387296
C15	H33	1.083314
C16	H34	1.083757
C16	C22	1.386614
C17	C20	1.388575
C17	H35	1.081970
C18	C20	1.385562
C18	H36	1.081862
C19	H37	1.078056
C20	H38	1.081915
C21	H39	1.081624
C21	C24	1.385804
C22	H40	1.081663
C22	C24	1.385928
C23	H41	1.076809

Solvation input


CPCM Dielectric	-0.13867167Eh
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	-1413.98899476	Eh
Nuclear Repulsion	2052.47287196	Eh
Electronic Energy	-3466.46186672	Eh
One Electron Energy	-5983.13843010	Eh
Two Electron Energy	2516.67656338	Eh
Potential Energy	-2823.01876583	Eh
Kinetic Energy	1409.02977107	Eh
Virial Ratio	2.00351960

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	16.68669	-10.37740	6.30929
y	10.92243	-3.46806	7.45437
z	-5.88955	5.88952	-0.00003
μ [Debye]			24.82319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.98899476	Eh
Dispersion correction	-0.02347136	Eh
Final Single Point Energy	-1414.01246612	Eh
CPCM Dielectric	-0.13867167	Eh
Nuclear Repulsion	2052.47287196	Eh

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