fluindapyr_CONF45_water

Title:	fluindapyr_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422581
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_CONF45_water
F	3.791147	2.030431	1.417183
F	-2.423761	-2.409272	-1.319722
F	-4.370171	-1.464447	-1.029819
O	-2.526259	0.447112	-2.463607
N	-0.466125	1.214209	-1.995492
N	-1.869049	0.342060	1.969694
N	-2.566646	-0.733938	1.629052
C	2.835656	-0.781468	0.937425
C	2.293731	-1.807641	-0.072553
C	1.056203	-1.184490	-0.734940
C	2.380974	0.511409	0.296191
C	1.332789	0.295483	-0.598799
C	2.129003	-0.923975	2.290449
C	4.342576	-0.932278	1.114743
C	0.858707	-1.701510	-2.154370
C	0.675849	1.377878	-1.178126
C	2.795794	1.803371	0.542600
C	1.142496	2.667192	-0.936141
C	2.213004	2.887923	-0.086111
C	-1.647836	0.661692	-1.637867
C	-1.849842	0.339130	-0.215021
C	-2.579089	-0.746407	0.312537
C	-1.408764	1.011704	0.906403
C	-3.249617	-1.875913	-0.376435
C	-1.655457	0.682498	3.359441
H	2.076664	-2.770412	0.393521
H	3.052692	-1.984986	-0.841581
H	0.164767	-1.434411	-0.149023
H	2.416767	-0.124851	2.975701
H	1.042534	-0.891953	2.183438
H	2.387235	-1.874973	2.760565
H	4.879548	-0.709439	0.191401
H	4.738326	-0.291618	1.901828
H	4.577184	-1.962219	1.390847
H	-0.060489	-1.352583	-2.618850
H	0.818134	-2.791710	-2.145433
H	1.691730	-1.407588	-2.794919
H	0.646997	3.510533	-1.399000
H	2.568119	3.891095	0.108983
H	-0.402971	1.527043	-2.955347
H	-0.833551	1.916234	1.018941
H	-3.530222	-2.662218	0.324803
H	-1.933447	-0.168278	3.972347
H	-0.606807	0.913507	3.530054
H	-2.259719	1.541377	3.643619

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	1.344314
F2	C24	1.362461
F3	C24	1.360829
O4	C20	1.224548
N5	H40	1.011521
N5	C20	1.352631
N5	C16	1.413853
N6	N7	1.326820
N6	C23	1.338235
N6	C25	1.446692
N7	C22	1.316633
C8	C11	1.513092
C8	C14	1.524793
C8	C13	1.533082
C8	C9	1.538431
C9	H26	1.091454
C9	H27	1.094932
C9	C10	1.535757
C10	C15	1.523514
C10	C12	1.511739
C10	H28	1.095636
C11	C17	1.379115
C11	C12	1.395107
C12	C16	1.392397
C13	H31	1.091829
C13	H30	1.092196
C13	H29	1.091319
C14	H34	1.091812
C14	H33	1.089296
C14	H32	1.091126
C15	H36	1.090991
C15	H37	1.091156
C15	H35	1.087388
C16	C18	1.392353
C17	C19	1.382452
C18	C19	1.384652
C18	H38	1.082119
C19	H39	1.081907
C20	C21	1.472869
C21	C22	1.410145
C21	C23	1.380035
C22	C24	1.483265
C23	H41	1.077826
C24	H42	1.090298
C25	H45	1.087917
C25	H44	1.087263
C25	H43	1.084782

Solvation input


CPCM Dielectric	-0.04154860Eh
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	-1237.13257461	Eh
Nuclear Repulsion	2418.25295527	Eh
Electronic Energy	-3655.38552988	Eh
One Electron Energy	-6500.14213069	Eh
Two Electron Energy	2844.75660081	Eh
Potential Energy	-2469.30268112	Eh
Kinetic Energy	1232.17010651	Eh
Virial Ratio	2.00402742
Dispersion correction	-0.028350236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.02663	-20.77730	2.24933
y	-5.14596	6.44318	1.29722
z	11.70132	-9.27484	2.42648
μ [Debye]			9.03325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.13257461	Eh
Final Single Point Energy	-1237.16092485
CPCM Dielectric	-0.0415486	Eh
Nuclear Repulsion	2418.25295527	Eh
Dispersion correction	-0.028350236	Eh

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