flutolanil_CONF15_octanol

Title:	flutolanil_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422456
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_CONF15_octanol
F	-3.544319	-1.644560	-1.812146
F	-2.014169	-0.146219	-1.956669
F	-1.728805	-1.863881	-0.689824
O	4.020375	-1.294245	0.335793
O	-1.241982	2.556286	-0.295497
N	-0.251780	0.610668	0.368108
C	5.440436	-1.317744	0.154496
C	-2.620986	0.873561	0.628380
C	1.091898	0.788675	0.015549
C	3.303282	-0.204079	0.008966
C	-3.257680	-0.224837	0.044032
C	1.948343	-0.263472	0.324518
C	-1.305457	1.432975	0.164288
C	6.137622	-0.533691	1.251623
C	5.841491	-2.778004	0.157168
C	1.593209	1.928999	-0.614765
C	3.810597	0.931231	-0.621227
C	-3.251446	1.553770	1.663560
C	-4.492810	-0.643050	0.525350
C	2.943620	1.971713	-0.919623
C	-2.638640	-0.967358	-1.104440
C	-4.479624	1.128856	2.143682
C	-5.098255	0.026721	1.576360
H	5.690923	-0.893648	-0.823654
H	1.565861	-1.153914	0.811476
H	-0.447537	-0.247784	0.861313
H	5.832578	0.513084	1.279399
H	5.935268	-0.970515	2.231346
H	7.216519	-0.552137	1.092647
H	5.601595	-3.257017	1.108224
H	6.916789	-2.866271	0.001061
H	5.345286	-3.329282	-0.642484
H	0.962128	2.764641	-0.864718
H	4.854229	1.025488	-0.885589
H	-2.772795	2.418237	2.105216
H	-5.001389	-1.487944	0.082120
H	3.338197	2.853437	-1.407951
H	-4.952709	1.663172	2.956552
H	-6.058941	-0.309905	1.941491

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	1.334056
F2	C21	1.338106
F3	C21	1.342930
O4	C7	1.431780
O4	C10	1.345177
O5	C13	1.215425
N6	C9	1.400520
N6	C13	1.352023
N6	H26	1.009213
C7	C15	1.514335
C7	H24	1.095161
C7	C14	1.518056
C8	C18	1.389878
C8	C13	1.502978
C8	C11	1.397612
C9	C16	1.396047
C9	C12	1.391393
C10	C12	1.392466
C10	C17	1.394073
C11	C19	1.390005
C11	C21	1.501178
C12	H25	1.084577
C14	H29	1.090703
C14	H27	1.090670
C14	H28	1.091613
C15	H30	1.091564
C15	H31	1.090150
C15	H32	1.090674
C16	C20	1.385053
C16	H33	1.076586
C17	H34	1.080712
C17	C20	1.386828
C18	H35	1.082345
C18	C22	1.385457
C19	C23	1.385561
C19	H36	1.081181
C20	H37	1.082401
C22	C23	1.385374
C22	H38	1.081693
C23	H39	1.081460

Solvation input


CPCM Dielectric	-0.02683209Eh
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	-1162.35315514	Eh
Nuclear Repulsion	1916.01499595	Eh
Electronic Energy	-3078.36815109	Eh
One Electron Energy	-5398.43203678	Eh
Two Electron Energy	2320.06388569	Eh
Potential Energy	-2320.08680124	Eh
Kinetic Energy	1157.73364610	Eh
Virial Ratio	2.00399013
Dispersion correction	-0.017110829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.84981	-38.55283	0.29697
y	-0.18326	-0.89497	-1.07823
z	13.52866	-11.87418	1.65448
μ [Debye]			5.07602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.35315514	Eh
Final Single Point Energy	-1162.37026597
CPCM Dielectric	-0.02683209	Eh
Nuclear Repulsion	1916.01499595	Eh
Dispersion correction	-0.017110829	Eh

Report data

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