fenbuconazole_CONF49_octanol

Title:	fenbuconazole_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466546
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_CONF49_octanol
Cl	-5.377940	-3.440187	2.904756
N	1.455210	3.071644	-1.608263
N	2.632378	3.375684	-1.035088
N	2.633604	3.914355	-3.143031
N	0.440737	0.093378	-3.320633
C	0.589114	0.872322	-0.829392
C	-0.622450	0.266402	-0.081887
C	0.405468	2.406804	-0.860315
C	1.914159	0.487360	-0.182902
C	-0.577528	-1.257146	0.001208
C	-1.775113	-1.803110	0.725605
C	0.528239	0.412713	-2.219576
C	2.933660	-0.140299	-0.886821
C	2.111608	0.787601	1.164078
C	-2.934663	-2.142309	0.034212
C	-1.759828	-1.965070	2.108141
C	4.129546	-0.464829	-0.257138
C	3.303431	0.464577	1.790616
C	1.444460	3.391703	-2.884389
C	4.319056	-0.164525	1.081553
C	-4.047691	-2.640332	0.694712
C	-2.862271	-2.461849	2.787289
C	3.341306	3.890410	-1.986242
C	-3.999431	-2.799040	2.070390
H	-1.537746	0.587655	-0.585450
H	-0.649462	0.696960	0.921371
H	-0.547224	2.666066	-1.320583
H	0.415383	2.806444	0.151434
H	0.334121	-1.572875	0.512212
H	-0.538562	-1.682597	-1.004851
H	2.815160	-0.389448	-1.933932
H	1.336295	1.280257	1.738459
H	-2.972455	-2.028450	-1.042764
H	-0.868678	-1.710592	2.669976
H	4.911357	-0.956121	-0.821621
H	3.438909	0.705207	2.837064
H	0.627889	3.261501	-3.576286
H	5.249788	-0.418564	1.571917
H	-4.936221	-2.907443	0.138258
H	-2.827813	-2.590066	3.860917
H	4.349791	4.256335	-1.890393
H	2.944932	4.267194	-4.042382

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	1.734221
N2	N3	1.344133
N2	C19	1.315694
N2	C8	1.450309
N3	C23	1.293142
N4	C23	1.356310
N4	H42	1.015014
N4	C19	1.324434
N5	C12	1.149764
C6	C12	1.465455
C6	C9	1.523775
C6	C7	1.547188
C6	C8	1.545742
C7	H26	1.092079
C7	C10	1.526473
C7	H25	1.092953
C8	H27	1.089351
C8	H28	1.087863
C9	C13	1.388827
C9	C14	1.394090
C10	H29	1.091748
C10	H30	1.093015
C10	C11	1.502344
C11	C15	1.391990
C11	C16	1.392074
C13	C17	1.389951
C13	H31	1.082848
C14	C18	1.384679
C14	H32	1.083390
C15	H33	1.083637
C15	C21	1.386765
C16	H34	1.083774
C16	C22	1.386871
C17	C20	1.384987
C17	H35	1.082237
C18	C20	1.389257
C18	H36	1.082271
C19	H37	1.078175
C20	H38	1.082245
C21	C24	1.385643
C21	H39	1.081885
C22	C24	1.385920
C22	H40	1.081806
C23	H41	1.077093

Solvation input


CPCM Dielectric	-0.11776093Eh
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	-1413.99495538	Eh
Nuclear Repulsion	2031.24156542	Eh
Electronic Energy	-3445.23652079	Eh
One Electron Energy	-5941.64666560	Eh
Two Electron Energy	2496.41014481	Eh
Potential Energy	-2823.01733595	Eh
Kinetic Energy	1409.02238057	Eh
Virial Ratio	2.00352910

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.15143	-13.76046	4.39097
y	10.72160	-3.33834	7.38326
z	-5.69216	1.61754	-4.07462
μ [Debye]			24.16657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.99495538	Eh
Dispersion correction	-0.02239224	Eh
Final Single Point Energy	-1414.01734762	Eh
CPCM Dielectric	-0.11776093	Eh
Nuclear Repulsion	2031.24156542	Eh

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