fenbuconazole_CONF86_octanol

Title:	fenbuconazole_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437654
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF86_octanol
Cl	5.181962	-0.567652	3.774473
N	-3.342891	0.829138	0.418028
N	-2.899932	1.465820	1.506970
N	-4.588187	0.093310	2.034981
N	-2.475299	-2.357709	-0.996864
C	-1.533819	0.076522	-1.150321
C	-0.433983	0.211130	-0.073273
C	-2.729561	1.024676	-0.870050
C	-1.001114	0.394726	-2.543712
C	0.787458	-0.647754	-0.357663
C	1.858492	-0.594780	0.702246
C	-2.048150	-1.294269	-1.090487
C	-1.075830	-0.505765	-3.599376
C	-0.413350	1.639759	-2.764302
C	1.779462	0.207014	1.835577
C	2.995585	-1.388469	0.544420
C	-0.566374	-0.173076	-4.848611
C	0.093359	1.971276	-4.010391
C	-4.348704	0.012631	0.749509
C	0.021134	1.063741	-5.058765
C	2.795489	0.221360	2.783979
C	4.017708	-1.388440	1.476977
C	-3.674805	0.993761	2.448620
C	3.908017	-0.577378	2.597226
H	-0.857377	-0.056801	0.895870
H	-0.154350	1.264849	-0.010629
H	-2.386792	2.056299	-0.920581
H	-3.489512	0.890209	-1.638754
H	1.232960	-0.354041	-1.311969
H	0.484608	-1.692543	-0.482519
H	-1.526019	-1.481475	-3.467883
H	-0.334643	2.364676	-1.963567
H	0.920893	0.842211	2.009275
H	3.087365	-2.025201	-0.327653
H	-0.630010	-0.890647	-5.656056
H	0.548617	2.941468	-4.159840
H	-4.870702	-0.599547	0.031053
H	0.421391	1.320300	-6.030752
H	2.707905	0.853490	3.657267
H	4.887144	-2.014887	1.330236
H	-3.581456	1.315038	3.474217

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	1.734630
N2	N3	1.336926
N2	C8	1.439984
N2	C19	1.337245
N3	C23	1.307659
N4	C23	1.347656
N4	C19	1.310076
N5	C12	1.149837
C6	C12	1.465327
C6	C7	1.545248
C6	C9	1.525309
C6	C8	1.551563
C7	H25	1.091003
C7	H26	1.091990
C7	C10	1.520025
C8	H27	1.088251
C8	H28	1.089272
C9	C14	1.394358
C9	C13	1.389566
C10	C11	1.507756
C10	H29	1.093361
C10	H30	1.094939
C11	C15	1.390525
C11	C16	1.395647
C13	C17	1.389538
C13	H31	1.082576
C14	H32	1.082994
C14	C18	1.385422
C15	H33	1.082029
C15	C21	1.389958
C16	H34	1.083680
C16	C22	1.383618
C17	H35	1.082093
C17	C20	1.385297
C18	C20	1.388497
C18	H36	1.082066
C19	H37	1.078621
C20	H38	1.082029
C21	H39	1.081615
C21	C24	1.382236
C22	H40	1.081613
C22	C24	1.387376
C23	H41	1.078787

Solvation input


CPCM Dielectric	-0.03101873Eh
Parameters:
Epsilon	9.8629
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	-1413.54319375	Eh
Nuclear Repulsion	2007.44489399	Eh
Electronic Energy	-3420.98808774	Eh
One Electron Energy	-5914.16664348	Eh
Two Electron Energy	2493.17855574	Eh
Potential Energy	-2822.26808605	Eh
Kinetic Energy	1408.72489230	Eh
Virial Ratio	2.00342033
Dispersion correction	-0.021122042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.30377	10.61720	0.31343
y	5.20075	-3.55960	1.64115
z	-18.79699	16.22857	-2.56843
μ [Debye]			7.78821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54319375	Eh
Final Single Point Energy	-1413.56431579
CPCM Dielectric	-0.03101873	Eh
Nuclear Repulsion	2007.44489399	Eh
Dispersion correction	-0.021122042	Eh

Report data

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