fenbuconazole_CONF46_octanol

Title:	fenbuconazole_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209230
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF46_octanol
Cl	6.475805	-1.495732	2.085392
N	-3.443212	0.662932	0.416101
N	-3.810332	1.942210	0.312502
N	-5.503740	0.594836	-0.256990
N	-1.987977	-2.419746	-1.239072
C	-1.210211	-0.060746	-0.422959
C	0.268166	-0.189822	0.017913
C	-2.099884	0.305021	0.791822
C	-1.337849	0.983606	-1.526425
C	0.541055	-1.214307	1.121162
C	2.016941	-1.308671	1.389169
C	-1.646548	-1.373457	-0.905603
C	-1.797581	0.671567	-2.799874
C	-0.985034	2.302565	-1.245981
C	2.818563	-2.176562	0.652687
C	2.624213	-0.498505	2.343936
C	-1.897136	1.654766	-3.776735
C	-1.083365	3.282385	-2.219541
C	-4.462378	-0.130430	0.067805
C	-1.540841	2.962191	-3.491156
C	4.188027	-2.241696	0.859036
C	3.992679	-0.548317	2.564880
C	-5.049494	1.853583	-0.093468
C	4.764554	-1.422484	1.816752
H	0.600844	0.795393	0.350970
H	0.860365	-0.434265	-0.866458
H	-2.140982	-0.521594	1.499221
H	-1.668372	1.158371	1.311142
H	0.158649	-2.196394	0.831562
H	0.024436	-0.933302	2.040990
H	-2.085531	-0.340362	-3.055132
H	-0.633429	2.583434	-0.261022
H	2.370806	-2.820111	-0.095297
H	2.023861	0.184063	2.933752
H	-2.256705	1.389610	-4.762430
H	-0.805075	4.300789	-1.981583
H	-4.406721	-1.207849	0.080251
H	-1.618561	3.728003	-4.251861
H	4.794036	-2.925378	0.279875
H	4.446593	0.086812	3.313626
H	-5.655200	2.729535	-0.266258

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	1.733757
N2	C8	1.440068
N2	C19	1.337697
N2	N3	1.334939
N3	C23	1.306977
N4	C23	1.348155
N4	C19	1.309938
N5	C12	1.149998
C6	C8	1.549515
C6	C7	1.548104
C6	C9	1.524664
C6	C12	1.465109
C7	C10	1.530097
C7	H26	1.092046
C7	H25	1.091902
C8	H27	1.088758
C8	H28	1.088165
C9	C14	1.393836
C9	C13	1.389386
C10	C11	1.502988
C10	H29	1.092976
C10	H30	1.091761
C11	C15	1.392206
C11	C16	1.391664
C13	C17	1.389550
C13	H31	1.082623
C14	C18	1.384751
C14	H32	1.082893
C15	C21	1.386454
C15	H33	1.083569
C16	C22	1.387082
C16	H34	1.083607
C17	C20	1.384869
C17	H35	1.082216
C18	C20	1.388817
C18	H36	1.082227
C19	H37	1.078927
C20	H38	1.082211
C21	C24	1.385897
C21	H39	1.081710
C22	C24	1.385516
C22	H40	1.081687
C23	H41	1.078901

Solvation input


CPCM Dielectric	-0.03295206Eh
Parameters:
Epsilon	9.8629
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	-1413.54267253	Eh
Nuclear Repulsion	2003.23028871	Eh
Electronic Energy	-3416.77296124	Eh
One Electron Energy	-5905.71913792	Eh
Two Electron Energy	2488.94617668	Eh
Potential Energy	-2822.27858393	Eh
Kinetic Energy	1408.73591140	Eh
Virial Ratio	2.00341211
Dispersion correction	-0.021621675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.14336	15.05498	0.91162
y	7.34108	-6.33087	1.01021
z	-5.60650	6.36163	0.75513
μ [Debye]			3.95558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54267253	Eh
CPCM Dielectric	-0.03295206	Eh
Nuclear Repulsion	2003.23028871	Eh
Dispersion correction	-0.021621675	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License