fluindapyr_CONF8_water

Title:	fluindapyr_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422574
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_CONF8_water
F	4.846041	1.727453	-0.575815
F	-2.167321	-1.943937	-1.695011
F	-2.523809	-0.022527	-2.659341
O	-0.910058	0.819190	1.776756
N	-0.556552	0.596160	-0.443573
N	-4.879551	0.062650	0.974877
N	-4.778131	-0.485410	-0.227775
C	3.922257	-0.671211	0.962476
C	2.823912	-1.461418	1.712194
C	1.484589	-1.218405	0.993968
C	3.098867	0.360735	0.222460
C	1.737135	0.070577	0.254378
C	4.913984	-0.064385	1.953736
C	4.672787	-1.558225	-0.036285
C	1.078262	-2.345986	0.046421
C	0.827117	0.883303	-0.417048
C	3.531427	1.450610	-0.507215
C	1.294725	1.981082	-1.131800
C	2.650070	2.267333	-1.188096
C	-1.338693	0.569179	0.656872
C	-2.758959	0.231165	0.466200
C	-3.506960	-0.392741	-0.560204
C	-3.704259	0.496924	1.436286
C	-3.107147	-0.973688	-1.863513
C	-6.153497	0.125321	1.659435
H	2.750556	-1.083335	2.734450
H	3.069052	-2.522903	1.785133
H	0.691321	-1.098367	1.732588
H	5.343760	-0.851958	2.575998
H	5.740672	0.443990	1.458103
H	4.425080	0.650076	2.617763
H	5.401913	-0.985342	-0.611249
H	5.214358	-2.347599	0.488763
H	3.996423	-2.037216	-0.745154
H	0.963438	-3.280296	0.597764
H	1.821154	-2.510320	-0.734949
H	0.126577	-2.135460	-0.440565
H	0.594700	2.620627	-1.653930
H	3.011984	3.118370	-1.749545
H	-0.998140	0.605823	-1.349328
H	-3.609075	0.968005	2.400957
H	-3.956807	-1.392602	-2.400627
H	-6.137618	-0.499614	2.549087
H	-6.375337	1.150555	1.943786
H	-6.925549	-0.231433	0.986447

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	1.345198
F2	C24	1.361267
F3	C24	1.370523
O4	C20	1.224897
N5	C20	1.350352
N5	C16	1.413398
N5	H40	1.007713
N6	C25	1.447579
N6	N7	1.325529
N6	C23	1.335217
N7	C22	1.317183
C8	C11	1.513442
C8	C13	1.527860
C8	C9	1.546889
C8	C14	1.532192
C9	H27	1.091863
C9	H26	1.092399
C9	C10	1.539055
C10	C15	1.527870
C10	C12	1.507398
C10	H28	1.090524
C11	C12	1.392668
C11	C17	1.381073
C12	C16	1.392648
C13	H30	1.089729
C13	H31	1.091061
C13	H29	1.091874
C14	H33	1.091827
C14	H34	1.090594
C14	H32	1.091056
C15	H35	1.090917
C15	H36	1.090611
C15	H37	1.089578
C16	C18	1.390916
C17	C19	1.381096
C18	C19	1.386387
C18	H38	1.082438
C19	H39	1.081883
C20	C21	1.472333
C21	C23	1.380321
C21	C22	1.415016
C22	C24	1.481879
C23	H41	1.077760
C24	H42	1.088992
C25	H44	1.086818
C25	H45	1.084551
C25	H43	1.087325

Solvation input


CPCM Dielectric	-0.03314510Eh
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	-1237.13678702	Eh
Nuclear Repulsion	2297.54378365	Eh
Electronic Energy	-3534.68057067	Eh
One Electron Energy	-6260.00592189	Eh
Two Electron Energy	2725.32535122	Eh
Potential Energy	-2469.29543811	Eh
Kinetic Energy	1232.15865109	Eh
Virial Ratio	2.00404017
Dispersion correction	-0.024015059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.07639	-16.59904	-2.52265
y	-10.31822	10.14328	-0.17494
z	15.69661	-15.61436	0.08225
μ [Debye]			6.43087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.13678702	Eh
Final Single Point Energy	-1237.16080208
CPCM Dielectric	-0.0331451	Eh
Nuclear Repulsion	2297.54378365	Eh
Dispersion correction	-0.024015059	Eh

Report data

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