Fluacrypyrim_CONF51_water

Title:	Fluacrypyrim_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344682
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_CONF51_water
F	-2.868295	-3.337410	-0.078875
F	-3.843013	-1.731611	0.968799
F	-4.289151	-2.090658	-1.105879
O	1.095151	-0.933901	-1.809500
O	-1.864865	2.311562	-0.852043
O	-0.080889	-0.491910	2.031469
O	2.130139	2.453863	0.442446
O	1.458979	-2.042634	1.566071
N	-0.444554	0.709699	-1.404216
N	-2.559396	0.153442	-0.522592
C	3.287610	-0.265457	-1.106265
C	3.155834	-0.189163	0.286617
C	2.136917	0.034275	-2.022687
C	4.511027	-0.631851	-1.657289
C	-3.030333	2.824360	-0.168829
C	4.251395	-0.499965	1.086768
C	1.872724	0.189826	0.928816
C	5.600578	-0.926262	-0.850590
C	5.468107	-0.865054	0.527881
C	-0.112863	-0.556895	-1.433048
C	-3.228545	4.230892	-0.688307
C	-2.802741	2.787889	1.330191
C	-1.641957	1.011510	-0.913980
C	-1.005767	-1.576949	-1.057744
C	-2.218152	-1.131056	-0.614379
C	1.087534	-0.886660	1.529902
C	1.433104	1.461583	0.971351
C	-3.306617	-2.084873	-0.199281
C	-0.888417	-1.476970	2.673340
C	1.553544	3.756129	0.557766
H	1.756004	1.043090	-1.879984
H	2.446834	-0.059990	-3.063627
H	4.609603	-0.692834	-2.734430
H	-3.894986	2.212724	-0.433289
H	4.150971	-0.447763	2.163765
H	6.543609	-1.210876	-1.298321
H	6.307693	-1.100821	1.168552
H	-2.379493	4.871396	-0.442764
H	-4.117738	4.663599	-0.230724
H	-3.373528	4.242851	-1.768936
H	-2.627427	1.776005	1.697398
H	-3.683835	3.175164	1.842705
H	-1.949706	3.409293	1.611580
H	-0.723143	-2.617783	-1.102610
H	0.494075	1.727380	1.449746
H	-0.400165	-1.866801	3.566649
H	-1.803343	-0.967998	2.961766
H	-1.127629	-2.304072	2.006515
H	1.439332	4.042179	1.604723
H	0.583071	3.803017	0.060333
H	2.237866	4.445661	0.071153

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	1.332469
F2	C28	1.333014
F3	C28	1.336909
O4	C20	1.320283
O4	C13	1.438085
O5	C23	1.320477
O5	C15	1.445012
O6	C26	1.331394
O6	C29	1.426339
O7	C30	1.428866
O7	C27	1.322958
O8	C26	1.214724
N9	C20	1.309622
N9	C23	1.328606
N10	C25	1.332219
N10	C23	1.315735
C11	C12	1.401180
C11	C13	1.501254
C11	C14	1.390907
C12	C17	1.484056
C12	C16	1.391795
C13	H31	1.087735
C13	H32	1.090179
C14	H33	1.083360
C14	C18	1.387286
C15	C22	1.516637
C15	C21	1.512441
C15	H34	1.091633
C16	H35	1.082928
C16	C19	1.387816
C17	C27	1.346269
C17	C26	1.461728
C18	C19	1.386174
C18	H36	1.082024
C19	H37	1.082104
C20	C24	1.406642
C21	H39	1.089625
C21	H38	1.091525
C21	H40	1.090377
C22	H43	1.092241
C22	H41	1.090635
C22	H42	1.090403
C24	C25	1.365749
C24	H44	1.079456
C25	C28	1.505599
C27	H45	1.086869
C29	H48	1.089025
C29	H46	1.090119
C29	H47	1.085970
C30	H49	1.091324
C30	H51	1.086528
C30	H50	1.091538

Solvation input


CPCM Dielectric	-0.04315747Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.12944974	Eh
Nuclear Repulsion	3256.01059998	Eh
Electronic Energy	-4816.14004972	Eh
One Electron Energy	-8616.20513835	Eh
Two Electron Energy	3800.06508862	Eh
Potential Energy	-3114.12199158	Eh
Kinetic Energy	1553.99254183	Eh
Virial Ratio	2.00394912
Dispersion correction	-0.032121205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.78872	-14.96007	-0.17135
y	33.55130	-30.64601	2.90528
z	7.47355	-7.15227	0.32127
μ [Debye]			7.44242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12944974	Eh
Final Single Point Energy	-1560.16157095
CPCM Dielectric	-0.04315747	Eh
Nuclear Repulsion	3256.01059998	Eh
Dispersion correction	-0.032121205	Eh

Report data

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