fenbuconazole_CONF18_water

Title:	fenbuconazole_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209208
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_CONF18_water
Cl	3.752837	-3.483780	1.381027
N	-3.383219	0.344228	0.318303
N	-3.758824	1.094487	1.360022
N	-4.542918	-0.997128	1.575213
N	-0.613148	-1.786732	-0.053025
C	-1.020876	0.765212	-0.448691
C	-0.642278	1.570106	0.816114
C	-2.545974	0.855459	-0.735803
C	-0.311497	1.277197	-1.696817
C	0.855749	1.777266	1.043723
C	1.629426	0.494448	1.151295
C	-0.734620	-0.655213	-0.228407
C	0.378301	0.436493	-2.562377
C	-0.385867	2.636092	-1.997835
C	1.467146	-0.338953	2.255728
C	2.484266	0.083501	0.134311
C	0.991366	0.943710	-3.700830
C	0.224004	3.142044	-3.135108
C	-3.854404	-0.896293	0.465928
C	0.917621	2.296840	-3.991204
C	2.114228	-1.560112	2.336140
C	3.142526	-1.136096	0.195279
C	-4.446439	0.248138	2.079907
C	2.942127	-1.951575	1.295013
H	-1.078044	1.083353	1.689740
H	-1.119948	2.549010	0.748373
H	-2.813848	1.895802	-0.908654
H	-2.774882	0.300317	-1.644193
H	0.959370	2.351552	1.967099
H	1.273535	2.396695	0.248840
H	0.455332	-0.623755	-2.359380
H	-0.916651	3.316757	-1.343657
H	0.815829	-0.038424	3.067991
H	2.639300	0.719665	-0.728022
H	1.528380	0.273430	-4.358671
H	0.157357	4.200125	-3.350332
H	-3.692102	-1.676964	-0.260090
H	1.395991	2.691732	-4.877562
H	1.974012	-2.197184	3.198831
H	3.800652	-1.441418	-0.606870
H	-4.909033	0.544130	3.008145

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	1.735598
N2	C8	1.439957
N2	N3	1.337590
N2	C19	1.335178
N3	C23	1.306658
N4	C23	1.347112
N4	C19	1.309478
N5	C12	1.151455
C6	C8	1.554510
C6	C7	1.546261
C6	C9	1.524193
C6	C12	1.465631
C7	C10	1.529316
C7	H26	1.091334
C7	H25	1.090891
C8	H28	1.088923
C8	H27	1.088094
C9	C14	1.393821
C9	C13	1.389892
C10	C11	1.501922
C10	H29	1.092321
C10	H30	1.090906
C11	C15	1.393077
C11	C16	1.390642
C13	C17	1.388954
C13	H31	1.082251
C14	C18	1.386117
C14	H32	1.083044
C15	C21	1.384345
C15	H33	1.083652
C16	C22	1.387242
C16	H34	1.082755
C17	C20	1.385899
C17	H35	1.081857
C18	C20	1.388659
C18	H36	1.081803
C19	H37	1.078374
C20	H38	1.081854
C21	C24	1.386580
C21	H39	1.081553
C22	C24	1.383684
C22	H40	1.081570
C23	H41	1.078532

Solvation input


CPCM Dielectric	-0.03646824Eh
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	-1413.53179743	Eh
Nuclear Repulsion	2108.90301947	Eh
Electronic Energy	-3522.43481690	Eh
One Electron Energy	-6117.84073327	Eh
Two Electron Energy	2595.40591637	Eh
Potential Energy	-2822.29299349	Eh
Kinetic Energy	1408.76119606	Eh
Virial Ratio	2.00338638
Dispersion correction	-0.024663070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.13501	7.27694	0.14193
y	20.25944	-17.22439	3.03505
z	-8.22317	6.43646	-1.78672
μ [Debye]			8.95927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53179743	Eh
Final Single Point Energy	-1413.5564605
CPCM Dielectric	-0.03646824	Eh
Nuclear Repulsion	2108.90301947	Eh
Dispersion correction	-0.024663070	Eh

Report data

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