fenbuconazole_CONF19_octanol

Title:	fenbuconazole_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465509
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_CONF19_octanol
Cl	-2.305375	-4.039005	-2.021178
N	1.750984	2.960855	0.504345
N	1.036308	4.097063	0.575353
N	2.079918	3.956148	-1.326194
N	-1.705262	2.381763	1.556458
C	0.503711	0.993821	1.378998
C	0.526435	0.016954	2.582268
C	1.681198	1.981430	1.571546
C	0.647517	0.309462	0.021871
C	-0.744342	-0.804536	2.807569
C	-1.169544	-1.646100	1.636979
C	-0.739574	1.766376	1.455951
C	1.745127	-0.522133	-0.197247
C	-0.234576	0.538319	-1.027243
C	-0.370768	-2.696554	1.192022
C	-2.349251	-1.380684	0.951137
C	1.941811	-1.125347	-1.428558
C	-0.039824	-0.070341	-2.261320
C	2.381962	2.860535	-0.645047
C	1.046524	-0.904754	-2.466977
C	-0.713768	-3.439610	0.075530
C	-2.714760	-2.116948	-0.167884
C	1.250982	4.696430	-0.549755
C	-1.883671	-3.133664	-0.604238
H	0.708558	0.601499	3.487177
H	1.387743	-0.641638	2.465778
H	1.585771	2.529004	2.507078
H	2.618756	1.429374	1.591087
H	-1.563209	-0.145294	3.102317
H	-0.550845	-1.444843	3.671918
H	2.459229	-0.715677	0.594150
H	-1.095264	1.182253	-0.897533
H	0.548732	-2.934985	1.713842
H	-2.993923	-0.574233	1.279947
H	2.795186	-1.775034	-1.573990
H	-0.746363	0.112365	-3.060558
H	3.025233	2.056200	-0.963981
H	1.195649	-1.380873	-3.427357
H	-0.073206	-4.243529	-0.261913
H	-3.632016	-1.888334	-0.693991
H	0.842032	5.648946	-0.842217
H	2.416379	4.192084	-2.253781

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	1.733550
N2	C8	1.450194
N2	C19	1.315028
N2	N3	1.344162
N3	C23	1.292747
N4	C19	1.324975
N4	H42	1.014539
N4	C23	1.355732
N5	C12	1.149503
C6	C12	1.465783
C6	C7	1.550047
C6	C8	1.548845
C6	C9	1.526703
C7	C10	1.529863
C7	H25	1.092576
C7	H26	1.090488
C8	H27	1.088193
C8	H28	1.088192
C9	C13	1.394385
C9	C14	1.389642
C10	H29	1.091796
C10	H30	1.092947
C10	C11	1.503099
C11	C16	1.390156
C11	C15	1.392653
C13	C17	1.385164
C13	H31	1.083379
C14	C18	1.389727
C14	H32	1.082709
C15	H33	1.083802
C15	C21	1.384318
C16	C22	1.388485
C16	H34	1.083550
C17	H35	1.082355
C17	C20	1.388710
C18	H36	1.082294
C18	C20	1.385169
C19	H37	1.078180
C20	H38	1.082246
C21	C24	1.387213
C21	H39	1.081884
C22	H40	1.081856
C22	C24	1.383772
C23	H41	1.077061

Solvation input


CPCM Dielectric	-0.11912895Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1413.99085114	Eh
Nuclear Repulsion	2193.30364244	Eh
Electronic Energy	-3607.29449359	Eh
One Electron Energy	-6265.29970686	Eh
Two Electron Energy	2658.00521327	Eh
Potential Energy	-2823.02915575	Eh
Kinetic Energy	1409.03830461	Eh
Virial Ratio	2.00351484

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.37529	-6.15446	6.22083
y	7.82583	-2.60600	5.21983
z	8.52334	-9.50542	-0.98208
μ [Debye]			20.79152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.99085114	Eh
Dispersion correction	-0.02799363	Eh
Final Single Point Energy	-1414.01884478	Eh
CPCM Dielectric	-0.11912895	Eh
Nuclear Repulsion	2193.30364244	Eh

Report data

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