flutolanil_CONF54_octanol

Title:	flutolanil_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422444
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_CONF54_octanol
F	-3.987338	-2.403094	-0.309504
F	-1.933837	-1.832306	-0.572033
F	-2.745869	-2.066646	1.407551
O	4.178362	0.012796	0.852088
O	-0.554175	0.046662	1.421646
N	-0.252907	0.889865	-0.678183
C	5.581337	-0.210104	0.679630
C	-2.453530	0.834568	0.241742
C	1.122424	0.743094	-0.894957
C	3.390049	0.301303	-0.199619
C	-3.421128	-0.171022	0.180813
C	2.031002	0.423186	0.104779
C	-0.989781	0.533278	0.397070
C	6.214381	0.008967	2.038059
C	5.842628	-1.607867	0.148057
C	1.570372	0.947713	-2.203613
C	3.838880	0.491991	-1.503304
C	-2.849470	2.165399	0.234099
C	-4.765676	0.168382	0.119589
C	2.914420	0.819242	-2.487706
C	-3.022997	-1.617630	0.178615
C	-4.195073	2.499630	0.184399
C	-5.151841	1.500785	0.128603
H	5.987941	0.534511	-0.013125
H	1.717523	0.271832	1.125797
H	-0.773197	1.219154	-1.478386
H	5.837817	-0.702764	2.775041
H	7.294267	-0.122429	1.968322
H	6.027295	1.018489	2.405984
H	6.914394	-1.761219	0.016251
H	5.369249	-1.786371	-0.818170
H	5.479188	-2.363843	0.846654
H	0.868354	1.198640	-2.989429
H	4.880638	0.397309	-1.774340
H	-2.103314	2.948343	0.282611
H	-5.527463	-0.596602	0.060979
H	3.258809	0.971509	-3.502302
H	-4.491032	3.540065	0.190886
H	-6.202881	1.751922	0.086200

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	1.336102
F2	C21	1.340085
F3	C21	1.337423
O4	C7	1.431001
O4	C10	1.345645
O5	C13	1.215032
N6	C9	1.400024
N6	H26	1.009682
N6	C13	1.351409
C7	C15	1.518086
C7	C14	1.514617
C7	H24	1.095303
C8	C18	1.388502
C8	C13	1.502486
C8	C11	1.396843
C9	C12	1.388282
C9	C16	1.398251
C10	C17	1.391907
C10	C12	1.398042
C11	C21	1.500396
C11	C19	1.388075
C12	H25	1.078728
C14	H28	1.090083
C14	H27	1.091560
C14	H29	1.090644
C15	H32	1.091616
C15	H30	1.090675
C15	H31	1.090663
C16	C20	1.379739
C16	H33	1.083190
C17	H34	1.080595
C17	C20	1.389520
C18	H35	1.082637
C18	C22	1.387382
C19	H36	1.081182
C19	C23	1.387264
C20	H37	1.082217
C22	C23	1.384272
C22	H38	1.081730
C23	H39	1.081459

Solvation input


CPCM Dielectric	-0.03076439Eh
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	-1162.35419708	Eh
Nuclear Repulsion	1905.16446265	Eh
Electronic Energy	-3067.51865973	Eh
One Electron Energy	-5377.32399448	Eh
Two Electron Energy	2309.80533476	Eh
Potential Energy	-2320.09377619	Eh
Kinetic Energy	1157.73957911	Eh
Virial Ratio	2.00398589
Dispersion correction	-0.016696109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.76818	-40.91675	-0.14857
y	12.17599	-10.25904	1.91695
z	-1.38234	-0.58404	-1.96638
μ [Debye]			6.99037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.35419708	Eh
Final Single Point Energy	-1162.37089319
CPCM Dielectric	-0.03076439	Eh
Nuclear Repulsion	1905.16446265	Eh
Dispersion correction	-0.016696109	Eh

Report data

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