fenbuconazole_CONF11_water

Title:	fenbuconazole_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209213
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_CONF11_water
Cl	5.088150	-2.641280	-0.323168
N	-3.535718	0.243854	-0.206340
N	-4.116371	0.363978	0.993320
N	-4.814625	1.992851	-0.384114
N	0.311710	-2.259102	-1.106249
C	-1.097554	-0.337713	-0.027027
C	-0.980162	-0.409246	1.512336
C	-2.534414	-0.746878	-0.486770
C	-0.741653	1.022870	-0.606343
C	0.328208	0.112156	2.110609
C	1.554013	-0.548532	1.550261
C	-0.255168	-1.386581	-0.613119
C	-1.169747	2.179461	0.042346
C	-0.055820	1.148596	-1.810275
C	2.355949	0.103269	0.619057
C	1.883623	-1.853091	1.909707
C	-0.910032	3.430417	-0.496520
C	0.208646	2.400507	-2.347991
C	-3.953305	1.227783	-1.006076
C	-0.216392	3.546419	-1.692624
C	3.444148	-0.530464	0.037366
C	2.965647	-2.503170	1.341236
C	-4.869454	1.420614	0.833674
C	3.732993	-1.834513	0.399564
H	-1.136932	-1.448741	1.809515
H	-1.805413	0.149706	1.952333
H	-2.535605	-0.912074	-1.562996
H	-2.821837	-1.680862	-0.006178
H	0.272950	-0.055625	3.188289
H	0.398522	1.191857	1.972715
H	-1.708433	2.122113	0.980174
H	0.288171	0.270938	-2.342863
H	2.128756	1.122389	0.331646
H	1.280366	-2.380327	2.639307
H	-1.250343	4.315404	0.024392
H	0.750826	2.475562	-3.281243
H	-3.620894	1.333713	-2.026761
H	-0.008309	4.522761	-2.109729
H	4.054371	-0.009788	-0.688125
H	3.206217	-3.517580	1.629049
H	-5.495520	1.790215	1.630420

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	1.734839
N2	C8	1.436245
N2	N3	1.338197
N2	C19	1.334943
N3	C23	1.307326
N4	C23	1.346651
N4	C19	1.309213
N5	C12	1.151443
C6	C8	1.563121
C6	C7	1.545489
C6	C9	1.521006
C6	C12	1.467393
C7	C10	1.530236
C7	H25	1.092448
C7	H26	1.089525
C8	H28	1.088993
C8	H27	1.088831
C9	C13	1.393472
C9	C14	1.391268
C10	C11	1.501032
C10	H29	1.092061
C10	H30	1.090740
C11	C16	1.392738
C11	C15	1.391074
C13	C17	1.386622
C13	H31	1.083048
C14	C18	1.387934
C14	H32	1.082711
C15	C21	1.387141
C15	H33	1.082972
C16	C22	1.384391
C16	H34	1.083611
C17	C20	1.387537
C17	H35	1.081833
C18	C20	1.386823
C18	H36	1.081920
C19	H37	1.078664
C20	H38	1.081905
C21	C24	1.383894
C21	H39	1.081579
C22	C24	1.386603
C22	H40	1.081544
C23	H41	1.078595

Solvation input


CPCM Dielectric	-0.03464010Eh
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	-1413.53034203	Eh
Nuclear Repulsion	2125.46214569	Eh
Electronic Energy	-3538.99248772	Eh
One Electron Energy	-6150.76402812	Eh
Two Electron Energy	2611.77154040	Eh
Potential Energy	-2822.29572997	Eh
Kinetic Energy	1408.76538794	Eh
Virial Ratio	2.00338236
Dispersion correction	-0.025973356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.33247	13.51782	-0.81465
y	12.35440	-11.14704	1.20736
z	4.39595	-3.94962	0.44634
μ [Debye]			3.87204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53034203	Eh
Final Single Point Energy	-1413.55631539
CPCM Dielectric	-0.0346401	Eh
Nuclear Repulsion	2125.46214569	Eh
Dispersion correction	-0.025973356	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License