flutolanil_CONF41_octanol

Title:	flutolanil_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422449
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flutolanil_CONF41_octanol
F	-3.578381	-1.646935	-1.583067
F	-1.988520	-1.946860	-0.161856
F	-4.014178	-2.427511	0.367573
O	4.296491	-0.105126	1.224076
O	-1.339829	0.360722	-2.023528
N	-0.118481	0.674094	-0.117973
C	5.702841	-0.304034	1.046706
C	-2.491627	0.842255	-0.004647
C	1.198075	0.447562	-0.539448
C	3.484211	0.055726	0.163346
C	-3.451982	-0.145154	0.229956
C	2.146967	0.296476	0.466976
C	-1.263856	0.588577	-0.832869
C	6.399600	1.012438	0.750708
C	6.204365	-0.936740	2.328828
C	1.587937	0.375337	-1.877476
C	3.879643	-0.023784	-1.171170
C	-2.693668	2.123388	0.491479
C	-4.594629	0.163027	0.955316
C	2.922989	0.139896	-2.161919
C	-3.259620	-1.539840	-0.288154
C	-3.843846	2.430081	1.204110
C	-4.792382	1.449225	1.436915
H	5.872186	-1.009141	0.225843
H	1.849604	0.352171	1.508546
H	-0.229222	0.798566	0.877943
H	6.032264	1.486874	-0.160011
H	6.266840	1.715745	1.574927
H	7.469538	0.846373	0.620434
H	5.706227	-1.886695	2.526501
H	6.048347	-0.279515	3.186369
H	7.273427	-1.134565	2.250137
H	0.883754	0.501346	-2.682335
H	4.905237	-0.208314	-1.457231
H	-1.953626	2.892357	0.309288
H	-5.340643	-0.592861	1.158331
H	3.232094	0.083151	-3.197633
H	-3.993288	3.435100	1.575594
H	-5.688259	1.676629	1.998599

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.337863
F2	C21	1.340639
F3	C21	1.336898
O4	C10	1.345667
O4	C7	1.431379
O5	C13	1.214643
N6	C9	1.400813
N6	C13	1.352876
N6	H26	1.009755
C7	H24	1.095294
C7	C15	1.515150
C7	C14	1.518613
C8	C13	1.502573
C8	C18	1.388619
C8	C11	1.397246
C9	C12	1.391443
C9	C16	1.395539
C10	C12	1.392255
C10	C17	1.394138
C11	C19	1.388080
C11	C21	1.500197
C12	H25	1.084617
C14	H29	1.090558
C14	H28	1.091606
C14	H27	1.090612
C15	H32	1.090055
C15	H31	1.091633
C15	H30	1.090702
C16	C20	1.385173
C16	H33	1.076824
C17	H34	1.080613
C17	C20	1.386925
C18	H35	1.082668
C18	C22	1.387376
C19	H36	1.081258
C19	C23	1.387570
C20	H37	1.082344
C22	H38	1.081849
C22	C23	1.384196
C23	H39	1.081572

Solvation input


CPCM Dielectric	-0.02976702Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1162.35399989	Eh
Nuclear Repulsion	1894.98310548	Eh
Electronic Energy	-3057.33710537	Eh
One Electron Energy	-5356.62776606	Eh
Two Electron Energy	2299.29066069	Eh
Potential Energy	-2320.08405296	Eh
Kinetic Energy	1157.73005307	Eh
Virial Ratio	2.00399398
Dispersion correction	-0.016652366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.34146	-44.43129	0.91017
y	14.04380	-12.61188	1.43192
z	11.08558	-8.88253	2.20305
μ [Debye]			7.06796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.35399989	Eh
Final Single Point Energy	-1162.37065226
CPCM Dielectric	-0.02976702	Eh
Nuclear Repulsion	1894.98310548	Eh
Dispersion correction	-0.016652366	Eh

Report data

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