flutolanil_CONF8_octanol

Title:	flutolanil_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422442
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_CONF8_octanol
F	-3.284208	2.904308	-0.187128
F	-1.358018	2.071978	0.263224
F	-2.129214	1.993000	-1.747214
O	4.495760	-0.542651	-0.325002
O	-0.340595	-0.326098	-1.181403
N	-0.172713	-0.913392	1.018858
C	4.207567	-0.095483	-1.654483
C	-2.337495	-0.585542	0.066820
C	1.208202	-0.994030	1.237323
C	3.510442	-0.788953	0.557493
C	-3.112350	0.557306	-0.151577
C	2.153197	-0.715853	0.249714
C	-0.846001	-0.580921	-0.105439
C	3.832377	1.376265	-1.666368
C	5.457353	-0.364017	-2.467548
C	1.617440	-1.351614	2.520117
C	3.922035	-1.146553	1.841889
C	-2.964584	-1.785462	0.376365
C	-4.495091	0.478744	-0.066449
C	2.970831	-1.425390	2.805706
C	-2.469870	1.879509	-0.458709
C	-4.347876	-1.860459	0.452147
C	-5.111972	-0.728684	0.227786
H	3.390450	-0.693838	-2.072138
H	1.822687	-0.444211	-0.737754
H	-0.737619	-1.070074	1.841092
H	4.652386	1.989626	-1.288998
H	3.617504	1.693826	-2.687213
H	2.947177	1.592955	-1.067917
H	6.308437	0.206363	-2.091754
H	5.292170	-0.073339	-3.504962
H	5.719036	-1.422554	-2.458220
H	0.885797	-1.565305	3.289679
H	4.977786	-1.203374	2.073314
H	-2.370994	-2.675435	0.542571
H	-5.109892	1.354205	-0.221959
H	3.288001	-1.703303	3.802295
H	-4.822466	-2.803992	0.685406
H	-6.190721	-0.775034	0.286898

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	1.336830
F2	C21	1.339569
F3	C21	1.337599
O4	C7	1.431969
O4	C10	1.345479
O5	C13	1.215758
N6	C9	1.400413
N6	H26	1.009820
N6	C13	1.351998
C7	C14	1.518865
C7	C15	1.514975
C7	H24	1.095511
C8	C11	1.397927
C8	C13	1.501416
C8	C18	1.388836
C9	C12	1.394908
C9	C16	1.393163
C10	C17	1.395335
C10	C12	1.393623
C11	C19	1.387585
C11	C21	1.501776
C12	H25	1.076160
C14	H29	1.090265
C14	H27	1.091345
C14	H28	1.090477
C15	H30	1.091283
C15	H31	1.089957
C15	H32	1.090443
C16	C20	1.385161
C16	H33	1.083139
C17	H34	1.082311
C17	C20	1.382564
C18	H35	1.082601
C18	C22	1.387395
C19	H36	1.081016
C19	C23	1.387443
C20	H37	1.082138
C22	C23	1.383870
C22	H38	1.081619
C23	H39	1.081361

Solvation input


CPCM Dielectric	-0.02802884Eh
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	-1162.35426930	Eh
Nuclear Repulsion	1936.12969744	Eh
Electronic Energy	-3098.48396674	Eh
One Electron Energy	-5439.03663367	Eh
Two Electron Energy	2340.55266693	Eh
Potential Energy	-2320.09209922	Eh
Kinetic Energy	1157.73782992	Eh
Virial Ratio	2.00398747
Dispersion correction	-0.017054925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.63039	-30.23018	-1.59980
y	-13.61406	12.31620	-1.29786
z	-1.85492	3.19981	1.34490
μ [Debye]			6.25331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.3542693	Eh
Final Single Point Energy	-1162.37132423
CPCM Dielectric	-0.02802884	Eh
Nuclear Repulsion	1936.12969744	Eh
Dispersion correction	-0.017054925	Eh

Report data

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