fluindapyr_CONF21_water

Title:	fluindapyr_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422589
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_CONF21_water
F	3.462451	2.710685	-0.010775
F	-5.436515	0.183864	1.209741
F	-3.789962	-0.234558	2.587277
O	-1.955213	-2.432491	1.496828
N	0.040582	-1.447420	1.201014
N	-2.517662	0.956564	-1.334957
N	-3.622078	0.783739	-0.615465
C	4.045454	-0.042868	-1.089701
C	3.870071	-1.580324	-1.015794
C	2.412422	-1.871347	-0.618500
C	2.909520	0.427990	-0.207111
C	2.016650	-0.599074	0.082679
C	5.423811	0.360875	-0.567900
C	3.867271	0.485101	-2.516960
C	1.496823	-2.163256	-1.807915
C	0.904999	-0.376784	0.884217
C	2.639663	1.689130	0.283982
C	0.684722	0.896399	1.401370
C	1.540943	1.939146	1.086894
C	-1.296005	-1.515230	1.017462
C	-1.952283	-0.482183	0.204223
C	-3.300417	-0.086926	0.314867
C	-1.490628	0.227450	-0.886695
C	-4.284414	-0.518365	1.345648
C	-2.530971	1.797247	-2.511670
H	4.531972	-1.972922	-0.240366
H	4.153391	-2.067363	-1.950955
H	2.367256	-2.727478	0.059967
H	6.200037	-0.157180	-1.134626
H	5.608656	1.430015	-0.668483
H	5.547154	0.091650	0.482253
H	3.932054	1.573701	-2.549292
H	4.648956	0.088539	-3.167836
H	2.905710	0.199336	-2.943799
H	1.830389	-3.059516	-2.332447
H	1.492010	-1.342699	-2.526132
H	0.467015	-2.335441	-1.492549
H	-0.160967	1.079224	2.050922
H	1.365185	2.932833	1.477166
H	0.457757	-2.260002	1.636919
H	-0.532176	0.249443	-1.378611
H	-4.520755	-1.580309	1.309730
H	-3.342255	2.512551	-2.422938
H	-1.591256	2.336953	-2.587524
H	-2.675653	1.200604	-3.410227

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	1.344409
F2	C24	1.356073
F3	C24	1.366262
O4	C20	1.227076
N5	H40	1.012096
N5	C20	1.350835
N5	C16	1.412033
N6	N7	1.329388
N6	C23	1.336916
N6	C25	1.446229
N7	C22	1.314169
C8	C9	1.549191
C8	C11	1.513611
C8	C13	1.528121
C8	C14	1.532178
C9	C10	1.538596
C9	H26	1.092490
C9	H27	1.091789
C10	C12	1.505645
C10	H28	1.093306
C10	C15	1.529131
C11	C17	1.380025
C11	C12	1.391422
C12	C16	1.388396
C13	H30	1.089654
C13	H31	1.091108
C13	H29	1.091827
C14	H33	1.091757
C14	H32	1.091005
C14	H34	1.090162
C15	H35	1.090725
C15	H36	1.090492
C15	H37	1.090691
C16	C18	1.391749
C17	C19	1.383604
C18	H38	1.081912
C18	C19	1.385399
C19	H39	1.081951
C20	C21	1.469437
C21	C22	1.409232
C21	C23	1.380872
C22	C24	1.488926
C23	H41	1.077541
C24	H42	1.088518
C25	H44	1.086324
C25	H43	1.085226
C25	H45	1.088265

Solvation input


CPCM Dielectric	-0.03947798Eh
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	-1237.13325864	Eh
Nuclear Repulsion	2319.72590215	Eh
Electronic Energy	-3556.85916079	Eh
One Electron Energy	-6302.56367466	Eh
Two Electron Energy	2745.70451387	Eh
Potential Energy	-2469.29937407	Eh
Kinetic Energy	1232.16611543	Eh
Virial Ratio	2.00403123
Dispersion correction	-0.025310832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.46754	-32.57591	2.89163
y	-5.83953	6.20448	0.36495
z	-24.30364	21.81461	-2.48903
μ [Debye]			9.74208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.13325864	Eh
Final Single Point Energy	-1237.15856947
CPCM Dielectric	-0.03947798	Eh
Nuclear Repulsion	2319.72590215	Eh
Dispersion correction	-0.025310832	Eh

Report data

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