fluindapyr_CONF65_water

Title:	fluindapyr_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422578
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_CONF65_water
F	4.904121	1.822275	-0.258413
F	-3.367607	-0.209828	-2.840658
F	-4.187820	1.662359	-2.071743
O	-1.341616	1.286926	-1.271388
N	-0.347016	0.302840	0.513849
N	-4.259457	-0.982528	1.324773
N	-4.824215	-0.696955	0.158946
C	4.278368	-0.980158	0.659216
C	3.316311	-1.999728	1.318727
C	1.881927	-1.649756	0.885595
C	3.339189	0.167954	0.359114
C	2.006325	-0.195793	0.510028
C	5.399714	-0.605439	1.627402
C	4.885818	-1.524810	-0.637061
C	1.363713	-2.491697	-0.280136
C	0.976956	0.713371	0.282549
C	3.625146	1.448984	-0.067938
C	1.298774	2.008824	-0.115369
C	2.624422	2.372415	-0.302634
C	-1.415360	0.587717	-0.274773
C	-2.682766	-0.009103	0.165285
C	-3.891219	-0.106844	-0.557904
C	-2.983488	-0.590433	1.382002
C	-4.243127	0.309415	-1.938599
C	-5.030641	-1.574636	2.395976
H	3.390124	-1.903798	2.404197
H	3.585007	-3.028894	1.072428
H	1.198362	-1.786545	1.729830
H	6.131975	0.063240	1.175517
H	5.007367	-0.123023	2.523986
H	5.932671	-1.504595	1.943114
H	4.121447	-1.827444	-1.353362
H	5.517883	-0.780186	-1.123628
H	5.507300	-2.397623	-0.427355
H	2.006315	-2.405275	-1.156593
H	0.358657	-2.192048	-0.580167
H	1.320520	-3.544949	-0.000237
H	0.528511	2.750049	-0.266692
H	2.874148	3.377537	-0.616094
H	-0.463990	-0.403760	1.223064
H	-2.396647	-0.733785	2.275664
H	-5.248307	-0.019970	-2.202938
H	-5.864978	-2.120676	1.969111
H	-4.405956	-2.264181	2.955191
H	-5.408647	-0.806839	3.066879

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	1.345884
F2	C24	1.360095
F3	C24	1.360604
O4	C20	1.219661
N5	C20	1.358101
N5	C16	1.405325
N5	H40	1.007945
N6	C23	1.336080
N6	N7	1.326520
N6	C25	1.446649
N7	C22	1.316277
C8	C11	1.513367
C8	C13	1.528141
C8	C9	1.549203
C8	C14	1.531658
C9	H26	1.092198
C9	C10	1.538682
C9	H27	1.091807
C10	C15	1.528509
C10	C12	1.506829
C10	H28	1.094854
C11	C12	1.389825
C11	C17	1.380284
C12	C16	1.392094
C13	H29	1.089742
C13	H30	1.091111
C13	H31	1.091879
C14	H32	1.090384
C14	H34	1.091796
C14	H33	1.091200
C15	H37	1.090664
C15	H35	1.090222
C15	H36	1.090846
C16	C18	1.392876
C17	C19	1.381758
C18	C19	1.387303
C18	H38	1.079638
C19	H39	1.082077
C20	C21	1.468388
C21	C22	1.411706
C21	C23	1.381586
C22	C24	1.484395
C23	H41	1.078686
C24	H42	1.090301
C25	H44	1.085553
C25	H45	1.087433
C25	H43	1.084662

Solvation input


CPCM Dielectric	-0.04729242Eh
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	-1237.13679095	Eh
Nuclear Repulsion	2250.55781091	Eh
Electronic Energy	-3487.69460185	Eh
One Electron Energy	-6165.63078709	Eh
Two Electron Energy	2677.93618523	Eh
Potential Energy	-2469.31085200	Eh
Kinetic Energy	1232.17406106	Eh
Virial Ratio	2.00402762
Dispersion correction	-0.022699193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.74332	-25.33442	-0.59111
y	-22.98199	20.17712	-2.80486
z	18.98713	-14.91929	4.06784
μ [Debye]			12.64886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.13679095	Eh
Final Single Point Energy	-1237.15949014
CPCM Dielectric	-0.04729242	Eh
Nuclear Repulsion	2250.55781091	Eh
Dispersion correction	-0.022699193	Eh

Report data

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