Fluacrypyrim_CONF134_octanol

Title:	Fluacrypyrim_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344767
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF134_octanol
F	-3.042658	-3.308112	0.682165
F	-4.596258	-2.369494	-0.469362
F	-3.154629	-3.635807	-1.441257
O	0.724252	-0.589885	-2.028657
O	-2.447063	1.741835	0.300402
O	0.750444	-1.025239	1.569368
O	2.971539	2.888781	0.471705
O	0.035884	0.856483	2.536455
N	-0.838116	0.628396	-0.880380
N	-2.827182	-0.399644	-0.135303
C	2.843636	-0.121089	-1.042678
C	2.905954	0.076155	0.340718
C	1.728421	0.432738	-1.880852
C	3.810532	-0.909307	-1.662882
C	-1.692377	2.970608	0.199633
C	3.936694	-0.521597	1.063811
C	1.917998	0.905561	1.073262
C	4.829281	-1.501985	-0.934980
C	4.890845	-1.307337	0.437555
C	-0.436669	-0.506516	-1.409181
C	-1.998500	3.764866	1.449839
C	-2.079572	3.701015	-1.069416
C	-2.010513	0.632909	-0.263083
C	-1.219441	-1.668314	-1.362600
C	-2.408818	-1.526704	-0.695809
C	0.813391	0.280367	1.803646
C	2.014445	2.244972	1.118089
C	-3.313312	-2.716315	-0.487161
C	-0.253097	-1.771729	2.254118
C	2.936927	4.311483	0.542766
H	1.296690	1.340683	-1.466621
H	2.078501	0.650680	-2.889434
H	3.762860	-1.059304	-2.735254
H	-0.628171	2.733262	0.174076
H	3.989698	-0.365666	2.134366
H	5.570568	-2.111269	-1.435648
H	5.681469	-1.763190	1.019693
H	-3.055945	4.027076	1.516061
H	-1.425640	4.692840	1.437598
H	-1.719920	3.216619	2.349947
H	-1.857775	3.114468	-1.961546
H	-1.516319	4.632233	-1.142388
H	-3.141575	3.951279	-1.074712
H	-0.880587	-2.594498	-1.802398
H	1.304279	2.842982	1.685170
H	-0.185874	-2.785173	1.868132
H	-0.065695	-1.788192	3.328912
H	-1.252608	-1.377636	2.075127
H	2.008416	4.704107	0.124316
H	3.773989	4.675822	-0.047347
H	3.048136	4.658395	1.571558

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	C28	1.338208
F2	C28	1.329117
F3	C28	1.334521
O4	C13	1.440819
O4	C20	1.318499
O5	C15	1.445541
O5	C23	1.318260
O6	C26	1.327952
O6	C29	1.425912
O7	C30	1.424896
O7	C27	1.322245
O8	C26	1.213852
N9	C23	1.324987
N9	C20	1.314844
N10	C25	1.326446
N10	C23	1.322665
C11	C12	1.398776
C11	C14	1.393136
C11	C13	1.500988
C12	C16	1.393770
C12	C17	1.483439
C13	H32	1.089629
C13	H31	1.087356
C14	C18	1.385265
C14	H33	1.083860
C15	C21	1.512472
C15	H34	1.090651
C15	C22	1.514563
C16	H35	1.083149
C16	C19	1.385636
C17	C26	1.464406
C17	C27	1.343627
C18	H36	1.082313
C18	C19	1.387635
C19	H37	1.082485
C20	C24	1.401669
C21	H39	1.090621
C21	H40	1.090127
C21	H38	1.091480
C22	H41	1.090471
C22	H43	1.091105
C22	H42	1.090755
C24	H44	1.079843
C24	C25	1.370869
C25	C28	1.508913
C27	H45	1.087903
C29	H47	1.091134
C29	H48	1.089206
C29	H46	1.086542
C30	H51	1.091388
C30	H50	1.087037
C30	H49	1.091507

Solvation input


CPCM Dielectric	-0.03789109Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1560.13594941	Eh
Nuclear Repulsion	3237.59704433	Eh
Electronic Energy	-4797.73299374	Eh
One Electron Energy	-8579.25459657	Eh
Two Electron Energy	3781.52160283	Eh
Potential Energy	-3114.13236587	Eh
Kinetic Energy	1553.99641646	Eh
Virial Ratio	2.00395080
Dispersion correction	-0.031885617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.76285	-22.88355	2.87930
y	38.09542	-36.01165	2.08376
z	5.35350	-6.32429	-0.97080
μ [Debye]			9.36502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13594941	Eh
Final Single Point Energy	-1560.16783503
CPCM Dielectric	-0.03789109	Eh
Nuclear Repulsion	3237.59704433	Eh
Dispersion correction	-0.031885617	Eh

Report data

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