fenbuconazole_CONF4_water

Title:	fenbuconazole_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465481
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_CONF4_water
Cl	3.302735	-2.063167	-3.327024
N	-2.254642	2.209400	1.505294
N	-3.488485	1.822445	1.853550
N	-3.653910	2.899119	-0.031010
N	-2.289666	-1.402524	2.422913
C	-0.543202	0.400146	1.687016
C	0.758096	0.107595	2.473872
C	-1.055097	1.775095	2.192176
C	-0.397219	0.458285	0.171102
C	1.354957	-1.291237	2.307171
C	1.877890	-1.569836	0.927738
C	-1.522860	-0.617865	2.073519
C	0.676743	1.145641	-0.388153
C	-1.367384	-0.070422	-0.673577
C	1.129111	-2.293987	0.006705
C	3.101194	-1.045824	0.520426
C	0.795782	1.267501	-1.762959
C	-1.252183	0.059392	-2.051464
C	-2.387597	2.841939	0.347570
C	-0.166866	0.721386	-2.602076
C	1.559688	-2.455616	-1.301756
C	3.553830	-1.200987	-0.780258
C	-4.313350	2.258995	0.921628
C	2.767531	-1.895988	-1.685527
H	0.535118	0.257344	3.532522
H	1.496491	0.864992	2.207579
H	-1.257683	1.755900	3.262267
H	-0.293176	2.528086	2.001062
H	0.621923	-2.048621	2.593258
H	2.170152	-1.367533	3.029485
H	1.435954	1.589335	0.241871
H	-2.222664	-0.601506	-0.274688
H	-3.675357	1.331253	2.724623
H	3.707669	-0.487860	1.224107
H	1.645749	1.792367	-2.178415
H	-2.014750	-0.364051	-2.691427
H	-1.545329	3.262393	-0.178602
H	-0.071432	0.817357	-3.675477
H	0.955836	-3.006868	-2.009882
H	4.502230	-0.778283	-1.083017
H	-5.378334	2.101157	0.972245
H	0.179319	-2.722219	0.304138

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	1.734619
N2	C8	1.448909
N2	N3	1.339173
N2	C19	1.325936
N3	H33	1.017329
N3	C23	1.318885
N4	C19	1.322929
N4	C23	1.323684
N5	C12	1.151415
C6	C9	1.524036
C6	C12	1.464739
C6	C8	1.551679
C6	C7	1.548582
C7	H26	1.090775
C7	H25	1.092192
C7	C10	1.529955
C8	H28	1.088138
C8	H27	1.089268
C9	C14	1.390767
C9	C13	1.392343
C10	C11	1.501303
C10	H29	1.092161
C10	H30	1.091834
C11	C16	1.391749
C11	C15	1.390455
C13	H31	1.081756
C13	C17	1.385320
C14	H32	1.082897
C14	C18	1.388775
C15	H42	1.083492
C15	C21	1.386936
C16	H34	1.083652
C16	C22	1.385905
C17	H35	1.081911
C17	C20	1.388902
C18	C20	1.385396
C18	H36	1.081834
C19	H37	1.078450
C20	H38	1.081900
C21	C24	1.385405
C21	H39	1.081646
C22	C24	1.385931
C22	H40	1.081575
C23	H41	1.077806

Solvation input


CPCM Dielectric	-0.13462772Eh
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	-1413.97510818	Eh
Nuclear Repulsion	2196.14378857	Eh
Electronic Energy	-3610.11889675	Eh
One Electron Energy	-6269.37439105	Eh
Two Electron Energy	2659.25549430	Eh
Potential Energy	-2823.00303229	Eh
Kinetic Energy	1409.02792411	Eh
Virial Ratio	2.00351106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.17263	0.55782	-3.61481
y	7.77014	-2.97329	4.79685
z	13.82047	-9.44540	4.37507
μ [Debye]			18.88777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.97510818	Eh
Dispersion correction	-0.02870453	Eh
Final Single Point Energy	-1414.00381271	Eh
CPCM Dielectric	-0.13462772	Eh
Nuclear Repulsion	2196.14378857	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License