Fluacrypyrim_CONF48_water

Title:	Fluacrypyrim_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344685
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_CONF48_water
F	-4.839693	-0.347449	-0.109824
F	-3.976006	-2.308771	0.057272
F	-3.651572	-0.853816	1.608238
O	0.778194	-1.522165	-1.256411
O	-1.430602	2.446578	-1.707146
O	1.032340	-2.963685	1.817222
O	0.146692	0.956261	1.970253
O	2.998810	-2.575044	0.831762
N	-0.292373	0.474414	-1.520590
N	-2.520143	0.741706	-0.790508
C	2.582770	0.137311	-0.852226
C	2.444521	0.193746	0.540302
C	1.982079	-0.927101	-1.734986
C	3.370480	1.089714	-1.494977
C	-0.217655	3.121933	-2.119445
C	3.104619	1.205832	1.239618
C	1.586657	-0.746434	1.298755
C	4.027013	2.083184	-0.787555
C	3.893178	2.142081	0.591671
C	-0.302070	-0.774516	-1.115117
C	0.562405	3.554410	-0.895139
C	-0.656495	4.290557	-2.973618
C	-1.393923	1.183059	-1.325432
C	-1.425410	-1.364358	-0.524774
C	-2.505090	-0.526793	-0.401835
C	1.950892	-2.160947	1.287781
C	0.496479	-0.319438	1.966491
C	-3.758701	-1.012160	0.282974
C	1.327547	-4.358831	1.868378
C	-1.038217	1.317082	2.675195
H	1.824768	-0.526051	-2.737918
H	2.670845	-1.766892	-1.829132
H	3.464237	1.053876	-2.574146
H	0.383033	2.439086	-2.722030
H	3.004792	1.248308	2.316991
H	4.631806	2.810681	-1.312662
H	4.396186	2.912595	1.160887
H	0.840785	2.710161	-0.264058
H	-0.012875	4.260186	-0.293227
H	1.481967	4.050993	-1.205049
H	-1.214872	3.959290	-3.849420
H	0.223545	4.827737	-3.326233
H	-1.273288	4.992826	-2.410739
H	-1.416692	-2.390099	-0.186776
H	-0.130865	-0.999221	2.535969
H	0.466652	-4.827497	2.336574
H	1.461490	-4.775911	0.870416
H	2.214483	-4.561532	2.468543
H	-1.200589	0.674455	3.540839
H	-1.903365	1.267296	2.016063
H	-0.909837	2.342213	3.013549

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	1.328411
F2	C28	1.333928
F3	C28	1.338982
O4	C13	1.425649
O4	C20	1.321330
O5	C23	1.320428
O5	C15	1.448218
O6	C26	1.329825
O6	C29	1.426954
O7	C30	1.425182
O7	C27	1.322790
O8	C26	1.215550
N9	C20	1.313137
N9	C23	1.324265
N10	C25	1.326794
N10	C23	1.322614
C11	C14	1.393086
C11	C12	1.400511
C11	C13	1.507670
C12	C16	1.396098
C12	C17	1.481594
C13	H32	1.090189
C13	H31	1.091540
C14	H33	1.083827
C14	C18	1.385086
C15	H34	1.090970
C15	C22	1.512572
C15	C21	1.514746
C16	C19	1.384999
C16	H35	1.082821
C17	C26	1.460697
C17	C27	1.347845
C18	H36	1.082018
C18	C19	1.386955
C19	H37	1.081996
C20	C24	1.399397
C21	H38	1.090190
C21	H40	1.090061
C21	H39	1.091497
C22	H43	1.091077
C22	H41	1.090207
C22	H42	1.089665
C24	H44	1.080029
C24	C25	1.371983
C25	C28	1.508670
C27	H45	1.086265
C29	H46	1.086276
C29	H48	1.089927
C29	H47	1.089874
C30	H51	1.087133
C30	H50	1.088768
C30	H49	1.090263

Solvation input


CPCM Dielectric	-0.04252519Eh
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	-1560.12700254	Eh
Nuclear Repulsion	3292.91559543	Eh
Electronic Energy	-4853.04259797	Eh
One Electron Energy	-8689.72649589	Eh
Two Electron Energy	3836.68389792	Eh
Potential Energy	-3114.12548757	Eh
Kinetic Energy	1553.99848503	Eh
Virial Ratio	2.00394371
Dispersion correction	-0.033514329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.74014	-29.31711	0.42303
y	21.31765	-20.85101	0.46664
z	-3.39008	3.82187	0.43179
μ [Debye]			1.94103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12700254	Eh
Final Single Point Energy	-1560.16051687
CPCM Dielectric	-0.04252519	Eh
Nuclear Repulsion	3292.91559543	Eh
Dispersion correction	-0.033514329	Eh

Report data

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