fluindapyr_CONF6_water

Title:	fluindapyr_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422579
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_CONF6_water
F	4.810775	1.894096	0.288282
F	-1.982186	-1.534698	1.917011
F	-1.798184	-2.314135	-0.108832
O	-1.629948	2.544016	-0.045011
N	-0.543823	0.548280	-0.020615
N	-5.118604	0.418920	-0.319314
N	-4.720352	-0.765376	0.123590
C	4.000945	-0.977258	-0.080118
C	2.951021	-2.109618	0.028701
C	1.575905	-1.518605	-0.327182
C	3.129745	0.253079	0.042789
C	1.776951	-0.046315	-0.059500
C	5.026951	-1.096741	1.046653
C	4.725936	-0.994117	-1.429139
C	1.157967	-1.793700	-1.773052
C	0.799776	0.947144	0.055894
C	3.506053	1.568715	0.222769
C	1.214513	2.262493	0.272997
C	2.566136	2.568877	0.346740
C	-1.656971	1.320561	-0.037147
C	-2.955430	0.624341	-0.059349
C	-3.417157	-0.668333	0.284666
C	-4.109359	1.283638	-0.437179
C	-2.707285	-1.856881	0.812636
C	-6.513418	0.656797	-0.614766
H	2.924444	-2.471289	1.058732
H	3.207525	-2.963902	-0.600799
H	0.818550	-1.944275	0.338162
H	5.814975	-0.348394	0.971751
H	4.556151	-0.998004	2.025961
H	5.506131	-2.076929	1.007871
H	4.033395	-0.942284	-2.269539
H	5.417838	-0.155425	-1.519235
H	5.306592	-1.912640	-1.534884
H	1.027639	-2.864457	-1.932755
H	1.909792	-1.440354	-2.479108
H	0.217330	-1.309175	-2.039073
H	0.503325	3.062167	0.385436
H	2.877061	3.593087	0.506307
H	-0.681137	-0.441598	-0.137050
H	-4.259518	2.292580	-0.784082
H	-3.387943	-2.672518	1.052201
H	-6.842842	0.014585	-1.427740
H	-7.119428	0.464602	0.266770
H	-6.636178	1.693923	-0.909554

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	1.346278
F2	C24	1.359858
F3	C24	1.372825
O4	C20	1.223779
N5	C20	1.354913
N5	C16	1.403640
N5	H40	1.006117
N6	N7	1.325642
N6	C25	1.445470
N6	C23	1.334243
N7	C22	1.316693
C8	C11	1.512556
C8	C9	1.548038
C8	C13	1.528587
C8	C14	1.531585
C9	C10	1.538471
C9	H26	1.092006
C9	H27	1.091726
C10	C15	1.529997
C10	C12	1.509871
C10	H28	1.094287
C11	C17	1.380181
C11	C12	1.389299
C12	C16	1.398266
C13	H30	1.091076
C13	H31	1.091735
C13	H29	1.089319
C14	H34	1.091800
C14	H33	1.090986
C14	H32	1.090216
C15	H35	1.090418
C15	H36	1.090234
C15	H37	1.091022
C16	C18	1.396167
C17	C19	1.378092
C18	C19	1.387874
C18	H38	1.076062
C19	H39	1.082193
C20	C21	1.473503
C21	C23	1.381658
C21	C22	1.415113
C22	C24	1.481660
C23	H41	1.077429
C24	H42	1.089014
C25	H44	1.086873
C25	H45	1.085173
C25	H43	1.087144

Solvation input


CPCM Dielectric	-0.02998405Eh
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	-1237.13765417	Eh
Nuclear Repulsion	2293.13343341	Eh
Electronic Energy	-3530.27108758	Eh
One Electron Energy	-6250.56430119	Eh
Two Electron Energy	2720.29321361	Eh
Potential Energy	-2469.28580381	Eh
Kinetic Energy	1232.14814964	Eh
Virial Ratio	2.00404944
Dispersion correction	-0.023710578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.38380	-15.72590	-2.34210
y	-8.86323	7.59369	-1.26953
z	-9.81235	9.02822	-0.78412
μ [Debye]			7.05869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.13765417	Eh
Final Single Point Energy	-1237.16136474
CPCM Dielectric	-0.02998405	Eh
Nuclear Repulsion	2293.13343341	Eh
Dispersion correction	-0.023710578	Eh

Report data

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