Fluacrypyrim_CONF143_water

Title:	Fluacrypyrim_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344702
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_CONF143_water
F	-4.186935	-2.551464	-1.024136
F	-2.896142	-3.254865	0.550263
F	-4.321003	-1.694152	0.942981
O	0.860993	-0.786216	-1.570737
O	-2.389774	2.272923	-0.577756
O	1.436756	-2.074198	1.438876
O	1.993792	2.507020	0.928421
O	-0.125968	-0.730477	2.303436
N	-0.753223	0.780884	-1.142407
N	-2.847668	0.124084	-0.280779
C	3.065319	-0.077370	-0.960186
C	3.008144	-0.089178	0.438676
C	1.849706	0.236556	-1.781994
C	4.271971	-0.344956	-1.597100
C	-1.545518	3.371717	-0.989028
C	4.161800	-0.372682	1.162676
C	1.747391	0.202463	1.163277
C	5.419521	-0.617776	-0.865950
C	5.363121	-0.633806	0.519004
C	-0.364452	-0.474128	-1.187135
C	-2.006454	4.572377	-0.192473
C	-1.665806	3.583751	-2.484136
C	-1.967472	1.026777	-0.680569
C	-1.213566	-1.528710	-0.829366
C	-2.445802	-1.135583	-0.371219
C	0.917171	-0.878921	1.696237
C	1.322047	1.460449	1.377285
C	-3.469556	-2.164049	0.037307
C	0.733237	-3.219301	1.917852
C	1.547344	3.787503	1.370922
H	1.443996	1.216115	-1.535689
H	2.095296	0.235017	-2.844441
H	4.313598	-0.339130	-2.679554
H	-0.511334	3.136910	-0.729817
H	4.118246	-0.380791	2.244606
H	6.350970	-0.821329	-1.377547
H	6.250639	-0.847852	1.099848
H	-1.929859	4.394616	0.880718
H	-3.038296	4.838005	-0.427905
H	-1.377404	5.428903	-0.432470
H	-1.350968	2.706860	-3.049283
H	-1.028243	4.414870	-2.785810
H	-2.691343	3.827196	-2.765745
H	-0.892379	-2.558250	-0.889129
H	0.403202	1.658183	1.924590
H	0.720456	-3.249697	3.007505
H	-0.289224	-3.254858	1.543934
H	1.278688	-4.081478	1.544248
H	0.464539	3.885958	1.281877
H	2.026048	4.528116	0.736337
H	1.840462	3.958057	2.407470

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	1.338426
F2	C28	1.334843
F3	C28	1.328913
O4	C13	1.438140
O4	C20	1.321463
O5	C23	1.319769
O5	C15	1.445428
O6	C26	1.328492
O6	C29	1.426751
O7	C30	1.426450
O7	C27	1.322131
O8	C26	1.216086
N9	C23	1.322179
N9	C20	1.314610
N10	C23	1.322661
N10	C25	1.325306
C11	C14	1.390421
C11	C12	1.400080
C11	C13	1.500544
C12	C17	1.483105
C12	C16	1.391213
C13	H31	1.088486
C13	H32	1.090463
C14	H33	1.083270
C14	C18	1.387762
C15	C22	1.514852
C15	H34	1.091724
C15	C21	1.512794
C16	C19	1.387686
C16	H35	1.082837
C17	C27	1.345082
C17	C26	1.463797
C18	H36	1.082018
C18	C19	1.386195
C19	H37	1.082074
C20	C24	1.400406
C21	H38	1.090507
C21	H39	1.091185
C21	H40	1.089467
C22	H41	1.089703
C22	H43	1.091007
C22	H42	1.090070
C24	H44	1.080132
C24	C25	1.372171
C25	C28	1.507550
C27	H45	1.087620
C29	H46	1.090152
C29	H48	1.086483
C29	H47	1.089268
C30	H49	1.090912
C30	H50	1.086445
C30	H51	1.090614

Solvation input


CPCM Dielectric	-0.04789252Eh
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	-1560.12836684	Eh
Nuclear Repulsion	3230.83514483	Eh
Electronic Energy	-4790.96351167	Eh
One Electron Energy	-8565.98981130	Eh
Two Electron Energy	3775.02629962	Eh
Potential Energy	-3114.13523929	Eh
Kinetic Energy	1554.00687245	Eh
Virial Ratio	2.00393917
Dispersion correction	-0.031136539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.46111	-24.51385	2.94726
y	33.94660	-31.87867	2.06794
z	-3.05018	2.15067	-0.89951
μ [Debye]			9.43271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12836684	Eh
Final Single Point Energy	-1560.15950338
CPCM Dielectric	-0.04789252	Eh
Nuclear Repulsion	3230.83514483	Eh
Dispersion correction	-0.031136539	Eh

Report data

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