fenbuconazole_CONF10_water

Title:	fenbuconazole_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465476
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_CONF10_water
Cl	0.411250	-4.985169	0.442228
N	-1.171324	3.312207	-0.070713
N	-2.356719	2.791788	-0.410485
N	-2.675826	4.043805	1.341734
N	1.196551	2.016306	2.327090
C	0.679800	1.642797	-0.208553
C	2.022670	1.433810	-0.952936
C	0.086366	2.979589	-0.714814
C	-0.316392	0.508561	-0.434197
C	2.973279	0.404916	-0.340080
C	2.387092	-0.965706	-0.145923
C	0.963736	1.822942	1.216405
C	-0.728861	0.234860	-1.738044
C	-0.854593	-0.234690	0.608310
C	1.931423	-1.705997	-1.234889
C	2.254453	-1.514028	1.124194
C	-1.658231	-0.761360	-1.990502
C	-1.776988	-1.241741	0.353307
C	-1.398469	4.058942	1.000640
C	-2.184043	-1.507803	-0.944144
C	1.328541	-2.940267	-1.064031
C	1.659358	-2.754113	1.317642
C	-3.245551	3.249587	0.448573
C	1.191117	-3.451875	0.218523
H	2.545055	2.392042	-0.988613
H	1.787688	1.171023	-1.984945
H	0.762910	3.805282	-0.504324
H	-0.070915	2.942543	-1.791527
H	3.352413	0.777019	0.613585
H	3.838385	0.346257	-1.005010
H	-0.325227	0.793990	-2.573641
H	-0.559460	-0.048425	1.632718
H	-2.473419	2.172281	-1.209226
H	2.602962	-0.960259	1.987613
H	-1.965786	-0.957403	-3.009069
H	-2.177750	-1.815302	1.178615
H	-0.611440	4.608598	1.492213
H	-2.906154	-2.289306	-1.139793
H	0.968001	-3.493236	-1.920925
H	1.553582	-3.158254	2.315340
H	-4.289403	2.987754	0.391138
H	2.028889	-1.306920	-2.237491

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	1.734712
N2	C8	1.451649
N2	N3	1.338448
N2	C19	1.325521
N3	H33	1.017544
N3	C23	1.318174
N4	C19	1.322201
N4	C23	1.324049
N5	C12	1.151179
C6	C12	1.464096
C6	C7	1.549542
C6	C8	1.547733
C6	C9	1.526370
C7	C10	1.529010
C7	H25	1.091956
C7	H26	1.090558
C8	H28	1.088770
C8	H27	1.088020
C9	C14	1.388850
C9	C13	1.394654
C10	H30	1.092694
C10	H29	1.091641
C10	C11	1.503302
C11	C15	1.393381
C11	C16	1.389765
C13	H31	1.083406
C13	C17	1.385611
C14	H32	1.082225
C14	C18	1.389241
C15	H42	1.083500
C15	C21	1.384226
C16	H34	1.083333
C16	C22	1.389018
C17	H35	1.081897
C17	C20	1.388712
C18	H36	1.081996
C18	C20	1.385591
C19	H37	1.078508
C20	H38	1.081883
C21	C24	1.387650
C21	H39	1.081680
C22	C24	1.383540
C22	H40	1.081628
C23	H41	1.077721

Solvation input


CPCM Dielectric	-0.13434483Eh
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	-1413.97508817	Eh
Nuclear Repulsion	2200.19593998	Eh
Electronic Energy	-3614.17102815	Eh
One Electron Energy	-6277.14050097	Eh
Two Electron Energy	2662.96947282	Eh
Potential Energy	-2822.99618633	Eh
Kinetic Energy	1409.02109816	Eh
Virial Ratio	2.00351591

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.65974	-5.14539	-2.48565
y	14.56646	-8.85588	5.71058
z	-9.23513	5.74792	-3.48720
μ [Debye]			18.14313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.97508817	Eh
Dispersion correction	-0.02865256	Eh
Final Single Point Energy	-1414.00374073	Eh
CPCM Dielectric	-0.13434483	Eh
Nuclear Repulsion	2200.19593998	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License