flutolanil_CONF1_octanol

Title:	flutolanil_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422459
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_CONF1_octanol
F	-1.566860	-0.689448	-1.778717
F	-2.348685	-2.110581	-0.362743
F	-3.588368	-1.388743	-1.958253
O	4.566369	0.089371	0.004057
O	-0.077585	1.724269	-0.179763
N	-0.210993	-0.289832	0.885509
C	4.478365	1.373870	-0.621815
C	-2.218770	0.947205	0.453008
C	1.110742	-0.753993	0.894110
C	3.466858	-0.552749	0.438016
C	-3.126209	0.110941	-0.203013
C	2.183633	-0.010222	0.402640
C	-0.725149	0.831197	0.332023
C	5.864804	1.977692	-0.537220
C	4.001254	1.246263	-2.057828
C	1.319926	-2.025194	1.423698
C	3.677846	-1.828384	0.962289
C	-2.697830	2.002817	1.219651
C	-4.491804	0.323394	-0.054903
C	2.602996	-2.546452	1.452422
C	-2.658611	-1.016424	-1.077125
C	-4.060084	2.206500	1.368801
C	-4.957219	1.363011	0.734020
H	3.791490	2.011241	-0.054340
H	2.008398	0.975047	0.006626
H	-0.866761	-0.890495	1.362494
H	6.596423	1.376329	-1.079878
H	5.860880	2.975336	-0.976360
H	6.195206	2.073323	0.497741
H	3.931785	2.234351	-2.514163
H	3.016550	0.784214	-2.136573
H	4.700475	0.651510	-2.648391
H	0.488479	-2.606153	1.803651
H	4.677871	-2.242067	0.985732
H	-1.998888	2.666153	1.712322
H	-5.207643	-0.311069	-0.558771
H	2.765162	-3.534892	1.862034
H	-4.417587	3.026526	1.976820
H	-6.022369	1.516048	0.841414

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	1.338307
F2	C21	1.342973
F3	C21	1.333963
O4	C10	1.345200
O4	C7	1.431572
O5	C13	1.216076
N6	C9	1.400894
N6	H26	1.009130
N6	C13	1.351817
C7	C14	1.514586
C7	H24	1.095476
C7	C15	1.518569
C8	C13	1.502997
C8	C18	1.389805
C8	C11	1.397550
C9	C12	1.394931
C9	C16	1.392901
C10	C17	1.395214
C10	C12	1.393648
C11	C19	1.389936
C11	C21	1.501223
C12	H25	1.076239
C14	H29	1.090621
C14	H28	1.090024
C14	H27	1.091504
C15	H31	1.090565
C15	H30	1.090590
C15	H32	1.091515
C16	C20	1.385209
C16	H33	1.083135
C17	H34	1.082466
C17	C20	1.382445
C18	H35	1.082247
C18	C22	1.385449
C19	C23	1.385574
C19	H36	1.081134
C20	H37	1.082171
C22	H38	1.081637
C22	C23	1.385378
C23	H39	1.081433

Solvation input


CPCM Dielectric	-0.02502459Eh
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	-1162.35305590	Eh
Nuclear Repulsion	1945.71787400	Eh
Electronic Energy	-3108.07092991	Eh
One Electron Energy	-5457.87731756	Eh
Two Electron Energy	2349.80638765	Eh
Potential Energy	-2320.08827340	Eh
Kinetic Energy	1157.73521750	Eh
Virial Ratio	2.00398868
Dispersion correction	-0.017580403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.06147	-32.63511	-1.57364
y	13.94969	-13.70061	0.24908
z	5.02696	-3.73407	1.29288
μ [Debye]			5.21529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.3530559	Eh
Final Single Point Energy	-1162.37063631
CPCM Dielectric	-0.02502459	Eh
Nuclear Repulsion	1945.717874	Eh
Dispersion correction	-0.017580403	Eh

Report data

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