fluindapyr_CONF30_water

Title:	fluindapyr_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422584
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_CONF30_water
F	5.026464	1.866174	0.021923
F	-5.601107	1.555257	-0.944036
F	-3.884656	1.291557	-2.262469
O	-1.304543	1.622879	-0.728124
N	-0.181974	0.108413	0.535280
N	-4.039290	-1.578879	0.862986
N	-4.728000	-0.637203	0.226988
C	4.446287	-1.091003	0.127689
C	3.512182	-2.268701	0.502996
C	2.062499	-1.830342	0.231728
C	3.492147	0.081667	0.197263
C	2.167612	-0.328222	0.288453
C	5.597473	-0.988346	1.127667
C	5.012189	-1.239193	-1.287819
C	1.511165	-2.304205	-1.113337
C	1.127696	0.593433	0.374629
C	3.757413	1.435492	0.145935
C	1.429671	1.953099	0.355217
C	2.745931	2.372927	0.226925
C	-1.300891	0.611368	-0.040551
C	-2.536018	-0.133757	0.220535
C	-3.836775	0.241927	-0.174685
C	-2.728996	-1.325667	0.893053
C	-4.247863	1.441719	-0.956019
C	-4.717336	-2.690216	1.495015
H	3.621637	-2.478968	1.569217
H	3.777504	-3.184046	-0.029531
H	1.408809	-2.216822	1.020443
H	6.148198	-1.930642	1.156760
H	6.308329	-0.205878	0.863636
H	5.232397	-0.789103	2.136449
H	5.657460	-2.117878	-1.348326
H	4.225991	-1.354730	-2.034620
H	5.610348	-0.371426	-1.569781
H	0.494880	-1.945290	-1.283644
H	1.484385	-3.393755	-1.152511
H	2.123206	-1.954991	-1.945337
H	0.653655	2.696185	0.456072
H	2.980081	3.429145	0.206084
H	-0.260614	-0.760664	1.039753
H	-2.044974	-2.002206	1.380838
H	-3.819730	2.369940	-0.582889
H	-5.710832	-2.780678	1.068569
H	-4.167458	-3.608912	1.310675
H	-4.800101	-2.529602	2.568005

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	1.345866
F2	C24	1.358051
F3	C24	1.364287
O4	C20	1.223080
N5	C20	1.355183
N5	C16	1.405805
N5	H40	1.007954
N6	C23	1.334875
N6	N7	1.328747
N6	C25	1.447162
N7	C22	1.314722
C8	C11	1.513400
C8	C13	1.528307
C8	C9	1.549316
C8	C14	1.531623
C9	H26	1.092254
C9	C10	1.538612
C9	H27	1.091713
C10	C15	1.528959
C10	C12	1.506861
C10	H28	1.094874
C11	C17	1.380523
C11	C12	1.389503
C12	C16	1.392228
C13	H30	1.089626
C13	H31	1.091155
C13	H29	1.091818
C14	H33	1.090490
C14	H32	1.091844
C14	H34	1.091016
C15	H37	1.090307
C15	H36	1.090583
C15	H35	1.091174
C16	C18	1.392931
C17	C19	1.381463
C18	C19	1.387536
C18	H38	1.079143
C19	H39	1.082061
C20	C21	1.465918
C21	C22	1.410428
C21	C23	1.382089
C22	C24	1.489623
C23	H41	1.078668
C24	H42	1.088172
C25	H44	1.086439
C25	H45	1.088097
C25	H43	1.084930

Solvation input


CPCM Dielectric	-0.04455018Eh
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	-1237.13611566	Eh
Nuclear Repulsion	2236.36366803	Eh
Electronic Energy	-3473.49978369	Eh
One Electron Energy	-6136.63026669	Eh
Two Electron Energy	2663.13048300	Eh
Potential Energy	-2469.29711986	Eh
Kinetic Energy	1232.16100420	Eh
Virial Ratio	2.00403771
Dispersion correction	-0.022661490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.81811	-29.98232	0.83578
y	-27.70185	24.03596	-3.66589
z	8.07767	-5.21656	2.86111
μ [Debye]			12.00935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.13611566	Eh
Final Single Point Energy	-1237.15877715
CPCM Dielectric	-0.04455018	Eh
Nuclear Repulsion	2236.36366803	Eh
Dispersion correction	-0.022661490	Eh

Report data

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