fluindapyr_CONF23_water

Title:	fluindapyr_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422587
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF23_water
F	3.874955	1.836926	1.524665
F	-4.226451	-2.385259	0.073274
F	-2.640108	-2.232037	-1.423139
O	-2.441557	0.617409	-2.519871
N	-0.414403	1.380493	-1.921080
N	-2.079058	0.354026	1.928127
N	-2.891314	-0.597679	1.478861
C	2.928489	-0.905457	0.742772
C	1.835758	-1.851325	0.185623
C	1.067311	-1.097851	-0.913964
C	2.392045	0.447846	0.331053
C	1.332834	0.342694	-0.563792
C	3.050956	-1.069457	2.257151
C	4.288817	-1.162523	0.087625
C	1.533280	-1.420296	-2.333211
C	0.696742	1.480355	-1.049517
C	2.834774	1.708100	0.683313
C	1.162217	2.734216	-0.671457
C	2.241837	2.855180	0.190651
C	-1.609960	0.819609	-1.639644
C	-1.907723	0.466796	-0.244288
C	-2.802635	-0.541333	0.168937
C	-1.464159	1.016118	0.943496
C	-3.539329	-1.504236	-0.695531
C	-1.985283	0.623440	3.344614
H	1.141553	-2.102835	0.990772
H	2.258633	-2.792049	-0.172063
H	0.003623	-1.338245	-0.849993
H	3.850262	-0.460720	2.678800
H	2.120867	-0.805027	2.763006
H	3.273505	-2.110382	2.500069
H	4.237929	-1.090917	-0.999275
H	5.039404	-0.449103	0.431039
H	4.646395	-2.163336	0.337115
H	1.377980	-2.477308	-2.553146
H	2.592659	-1.203067	-2.473558
H	0.977198	-0.845908	-3.075127
H	0.672045	3.625186	-1.040974
H	2.606970	3.829661	0.486616
H	-0.281345	1.667463	-2.882162
H	-0.791194	1.830952	1.151789
H	-4.234740	-1.033296	-1.387328
H	-1.052391	1.137694	3.549505
H	-2.814014	1.245055	3.674904
H	-1.998549	-0.313182	3.892213

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	C17	1.344041
F2	C24	1.356245
F3	C24	1.366640
O4	C20	1.227696
N5	H40	1.011798
N5	C20	1.350242
N5	C16	1.415711
N6	N7	1.329414
N6	C23	1.336400
N6	C25	1.444927
N7	C22	1.314131
C8	C11	1.512850
C8	C14	1.531598
C8	C13	1.528149
C8	C9	1.548916
C9	C10	1.538612
C9	H26	1.092448
C9	H27	1.091661
C10	C15	1.528188
C10	C12	1.506085
C10	H28	1.092389
C11	C12	1.390587
C11	C17	1.381425
C12	C16	1.390976
C13	H31	1.091816
C13	H29	1.089605
C13	H30	1.091274
C14	H34	1.091666
C14	H32	1.090444
C14	H33	1.091001
C15	H35	1.090763
C15	H36	1.090491
C15	H37	1.090682
C16	C18	1.389879
C17	C19	1.382057
C18	C19	1.386882
C18	H38	1.081961
C19	H39	1.081911
C20	C21	1.469748
C21	C22	1.409946
C21	C23	1.381787
C22	C24	1.489028
C23	H41	1.077136
C24	H42	1.088101
C25	H43	1.084770
C25	H44	1.087332
C25	H45	1.085035

Solvation input


CPCM Dielectric	-0.03866735Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1237.13308516	Eh
Nuclear Repulsion	2388.53629217	Eh
Electronic Energy	-3625.66937733	Eh
One Electron Energy	-6440.64915233	Eh
Two Electron Energy	2814.97977500	Eh
Potential Energy	-2469.30810583	Eh
Kinetic Energy	1232.17502068	Eh
Virial Ratio	2.00402383
Dispersion correction	-0.026697230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.99529	-22.92896	2.06632
y	-3.00649	5.01186	2.00537
z	6.36093	-4.76859	1.59233
μ [Debye]			8.36352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.13308516	Eh
Final Single Point Energy	-1237.15978239
CPCM Dielectric	-0.03866735	Eh
Nuclear Repulsion	2388.53629217	Eh
Dispersion correction	-0.026697230	Eh

Report data

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