flutolanil_CONF43_octanol

Title:	flutolanil_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422447
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_CONF43_octanol
F	-3.532657	-0.372001	2.663869
F	-3.363800	-1.903888	1.170779
F	-1.617035	-0.815938	1.799296
O	4.775784	0.336473	-0.189485
O	-1.418856	-1.723975	-1.172530
N	0.032742	-0.008307	-0.767928
C	4.687490	1.622145	0.433302
C	-2.314890	0.408928	-0.661187
C	1.290012	-0.614478	-0.885940
C	3.670095	-0.340811	-0.546868
C	-3.161942	0.330536	0.446669
C	2.377514	0.162510	-0.473783
C	-1.192766	-0.565616	-0.883758
C	4.289389	1.490094	1.892701
C	6.051298	2.260934	0.273630
C	1.492462	-1.899826	-1.377475
C	3.877137	-1.633540	-1.034505
C	-2.553271	1.366278	-1.638068
C	-4.233613	1.205405	0.558818
C	2.793710	-2.385179	-1.441672
C	-2.922018	-0.690583	1.519278
C	-3.633586	2.229872	-1.528272
C	-4.473375	2.147595	-0.430713
H	3.954849	2.238219	-0.099789
H	2.185359	1.158988	-0.097079
H	0.049222	0.954730	-0.464787
H	3.316600	1.015058	2.024547
H	5.027282	0.905508	2.445201
H	4.231819	2.477520	2.352255
H	6.323717	2.361025	-0.777681
H	6.825878	1.680067	0.777646
H	6.045713	3.259648	0.710258
H	0.674645	-2.518668	-1.705626
H	4.882207	-2.031525	-1.092174
H	-1.900161	1.429721	-2.499241
H	-4.893807	1.165180	1.414059
H	2.958782	-3.384797	-1.822668
H	-3.814511	2.965501	-2.300478
H	-5.315375	2.819519	-0.334882

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	1.335838
F2	C21	1.337435
F3	C21	1.340561
O4	C10	1.344985
O4	C7	1.431297
O5	C13	1.215031
N6	C9	1.400749
N6	C13	1.351251
N6	H26	1.009756
C7	C14	1.518475
C7	C15	1.514437
C7	H24	1.095671
C8	C18	1.388395
C8	C11	1.396777
C8	C13	1.502809
C9	C12	1.398658
C9	C16	1.390939
C10	C17	1.397070
C10	C12	1.389043
C11	C21	1.500246
C11	C19	1.387967
C12	H25	1.082496
C14	H27	1.090578
C14	H29	1.090649
C14	H28	1.091551
C15	H30	1.090635
C15	H32	1.090002
C15	H31	1.091519
C16	C20	1.390300
C16	H33	1.076788
C17	H34	1.082536
C17	C20	1.380058
C18	H35	1.082680
C18	C22	1.387419
C19	C23	1.387220
C19	H36	1.081162
C20	H37	1.082425
C22	H38	1.081751
C22	C23	1.384432
C23	H39	1.081494

Solvation input


CPCM Dielectric	-0.03117688Eh
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	-1162.35376059	Eh
Nuclear Repulsion	1916.45374792	Eh
Electronic Energy	-3078.80750850	Eh
One Electron Energy	-5399.15675214	Eh
Two Electron Energy	2320.34924364	Eh
Potential Energy	-2320.09384516	Eh
Kinetic Energy	1157.74008458	Eh
Virial Ratio	2.00398507
Dispersion correction	-0.016895627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.76006	-36.62562	0.13444
y	18.44286	-14.93052	3.51234
z	-6.76077	6.70383	-0.05694
μ [Debye]			8.93537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.35376059	Eh
Final Single Point Energy	-1162.37065621
CPCM Dielectric	-0.03117688	Eh
Nuclear Repulsion	1916.45374792	Eh
Dispersion correction	-0.016895627	Eh

Report data

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