Fluacrypyrim_CONF79_water

Title:	Fluacrypyrim_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344673
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_CONF79_water
F	-3.496434	-0.694672	-2.002461
F	-3.844595	-2.222830	-0.527901
F	-4.759779	-0.290190	-0.311666
O	0.536083	-1.451505	1.664007
O	-1.161949	2.655994	1.028644
O	2.991978	-2.845277	0.202621
O	0.685145	0.573634	-1.934164
O	1.208893	-3.399251	-1.023289
N	-0.349101	0.630079	1.372138
N	-2.380152	0.902340	0.198897
C	2.531499	0.002334	1.377952
C	2.635054	-0.137067	-0.011989
C	1.684078	-0.866045	2.272564
C	3.287556	0.979670	2.020675
C	-2.063857	3.615195	0.431122
C	3.494682	0.714612	-0.708699
C	1.829802	-1.108994	-0.787478
C	4.141094	1.813429	1.317803
C	4.244360	1.680860	-0.058973
C	-0.423153	-0.666147	1.204788
C	-1.721738	3.803238	-1.032515
C	-1.898655	4.887919	1.232069
C	-1.325900	1.360953	0.838548
C	-1.494723	-1.286993	0.539404
C	-2.443264	-0.422485	0.070029
C	1.950205	-2.550693	-0.566792
C	0.930141	-0.707534	-1.705175
C	-3.646592	-0.915705	-0.691956
C	3.183498	-4.212474	0.562074
C	-0.157811	0.862954	-3.049405
H	2.262450	-1.721598	2.622784
H	1.384103	-0.298422	3.155603
H	3.194916	1.094854	3.094381
H	-3.087587	3.250560	0.532394
H	3.582831	0.607525	-1.782568
H	4.713232	2.566872	1.842930
H	4.902198	2.326526	-0.625595
H	-1.856782	2.887387	-1.605975
H	-0.692034	4.142765	-1.154645
H	-2.377571	4.559539	-1.464573
H	-2.150099	4.737157	2.282106
H	-2.567436	5.652596	0.838192
H	-0.879015	5.271105	1.168995
H	-1.539129	-2.358851	0.417294
H	0.360818	-1.430634	-2.284180
H	3.375185	-4.834764	-0.311947
H	4.055399	-4.229827	1.209453
H	2.325641	-4.606136	1.107274
H	-1.134208	0.390398	-2.939790
H	0.302786	0.530525	-3.980362
H	-0.280277	1.941594	-3.079399

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	1.337470
F2	C28	1.332177
F3	C28	1.332319
O4	C13	1.425131
O4	C20	1.322045
O5	C23	1.319147
O5	C15	1.445869
O6	C29	1.426574
O6	C26	1.328182
O7	C27	1.324330
O7	C30	1.427601
O8	C26	1.215724
N9	C23	1.331552
N9	C20	1.309080
N10	C23	1.315647
N10	C25	1.332573
C11	C14	1.392803
C11	C12	1.400747
C11	C13	1.507493
C12	C16	1.396325
C12	C17	1.481370
C13	H31	1.090477
C13	H32	1.091759
C14	C18	1.384814
C14	H33	1.083833
C15	H34	1.091438
C15	C21	1.514807
C15	C22	1.512823
C16	H35	1.082789
C16	C19	1.384845
C17	C27	1.346376
C17	C26	1.463453
C18	H36	1.082024
C18	C19	1.386993
C19	H37	1.081987
C20	C24	1.405862
C21	H39	1.091093
C21	H40	1.090313
C21	H38	1.088979
C22	H43	1.091089
C22	H42	1.089559
C22	H41	1.090198
C24	C25	1.366535
C24	H44	1.079705
C25	C28	1.507277
C27	H45	1.087313
C29	H47	1.086099
C29	H48	1.090014
C29	H46	1.089909
C30	H50	1.090568
C30	H49	1.090264
C30	H51	1.085984

Solvation input


CPCM Dielectric	-0.04228221Eh
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	-1560.12813831	Eh
Nuclear Repulsion	3257.93550399	Eh
Electronic Energy	-4818.06364230	Eh
One Electron Energy	-8620.65260321	Eh
Two Electron Energy	3802.58896092	Eh
Potential Energy	-3114.12531237	Eh
Kinetic Energy	1553.99717406	Eh
Virial Ratio	2.00394529
Dispersion correction	-0.030806559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.65342	-23.84658	0.80684
y	22.44860	-21.42605	1.02255
z	1.53765	-1.55821	-0.02056
μ [Debye]			3.31119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12813831	Eh
Final Single Point Energy	-1560.15894487
CPCM Dielectric	-0.04228221	Eh
Nuclear Repulsion	3257.93550399	Eh
Dispersion correction	-0.030806559	Eh

Report data

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