fluindapyr_CONF6_octanol

Title:	fluindapyr_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422599
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF6_octanol
F	4.817641	1.889342	0.308939
F	-2.025062	-1.475634	2.012222
F	-1.799735	-2.322782	0.018023
O	-1.616710	2.542031	-0.087116
N	-0.539807	0.544955	0.035099
N	-5.104933	0.409062	-0.361785
N	-4.716576	-0.758819	0.127012
C	4.003383	-0.978206	-0.102758
C	2.954711	-2.111999	0.005625
C	1.573854	-1.515609	-0.318698
C	3.134365	0.250333	0.056795
C	1.780459	-0.047281	-0.034128
C	5.052334	-1.119720	1.000246
C	4.700464	-0.970343	-1.466907
C	1.125427	-1.771164	-1.758901
C	0.803379	0.943794	0.102420
C	3.512093	1.564195	0.250937
C	1.218665	2.257039	0.329249
C	2.571028	2.561947	0.394242
C	-1.648503	1.322816	-0.032002
C	-2.949112	0.626977	-0.055562
C	-3.418367	-0.654914	0.318437
C	-4.093956	1.271993	-0.481835
C	-2.725805	-1.828364	0.902367
C	-6.492498	0.626496	-0.697414
H	2.944513	-2.489119	1.030797
H	3.200937	-2.957959	-0.639615
H	0.829098	-1.950066	0.355524
H	5.846891	-0.378680	0.916487
H	4.605742	-1.026468	1.991715
H	5.521907	-2.104169	0.942131
H	3.991027	-0.905560	-2.292456
H	5.388158	-0.127999	-1.558282
H	5.282272	-1.884664	-1.602707
H	0.982502	-2.839099	-1.929547
H	1.864499	-1.415116	-2.477220
H	0.183146	-1.276298	-2.000467
H	0.507097	3.055111	0.455594
H	2.883814	3.584644	0.561756
H	-0.678457	-0.447867	-0.047895
H	-4.234279	2.270646	-0.862157
H	-3.419532	-2.630889	1.151851
H	-6.798095	-0.050764	-1.491961
H	-7.117013	0.462512	0.177757
H	-6.617206	1.650657	-1.035455

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	C17	1.346678
F2	C24	1.359131
F3	C24	1.372632
O4	C20	1.220874
N5	C20	1.356015
N5	C16	1.402766
N5	H40	1.005886
N6	N7	1.324269
N6	C25	1.444043
N6	C23	1.334592
N7	C22	1.316353
C8	C14	1.531955
C8	C9	1.548207
C8	C13	1.528706
C8	C11	1.513261
C9	H26	1.092383
C9	H27	1.092067
C9	C10	1.538711
C10	C15	1.529895
C10	C12	1.509852
C10	H28	1.094527
C11	C17	1.380798
C11	C12	1.389209
C12	C16	1.398414
C13	H30	1.091399
C13	H31	1.092253
C13	H29	1.089714
C14	H33	1.091245
C14	H32	1.090426
C14	H34	1.092211
C15	H35	1.090886
C15	H36	1.090403
C15	H37	1.091394
C16	C18	1.395896
C17	C19	1.379003
C18	C19	1.387832
C18	H38	1.076667
C19	H39	1.082500
C20	C21	1.475239
C21	C23	1.381457
C21	C22	1.415387
C22	C24	1.482431
C23	H41	1.077796
C24	H42	1.089746
C25	H44	1.087582
C25	H45	1.085693
C25	H43	1.087831

Solvation input


CPCM Dielectric	-0.02538949Eh
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	-1237.14671965	Eh
Nuclear Repulsion	2292.24124689	Eh
Electronic Energy	-3529.38796654	Eh
One Electron Energy	-6248.69957901	Eh
Two Electron Energy	2719.31161247	Eh
Potential Energy	-2469.28565436	Eh
Kinetic Energy	1232.13893471	Eh
Virial Ratio	2.00406430
Dispersion correction	-0.023683174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.38805	-15.68768	-2.29963
y	-8.97805	7.79838	-1.17967
z	-10.58880	9.80761	-0.78118
μ [Debye]			6.86293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.14671965	Eh
Final Single Point Energy	-1237.17040282
CPCM Dielectric	-0.02538949	Eh
Nuclear Repulsion	2292.24124689	Eh
Dispersion correction	-0.023683174	Eh

Report data

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