fluindapyr_CONF3_water

Title:	fluindapyr_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422585
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_CONF3_water
F	4.811269	1.941885	0.222264
F	-1.814124	-1.904573	1.398060
F	-1.934918	-2.279544	-0.741451
O	-1.632880	2.521260	-0.346357
N	-0.533269	0.557351	-0.072419
N	-5.139874	0.492879	0.025715
N	-4.722856	-0.750470	0.214092
C	4.002837	-0.954685	0.163070
C	2.941059	-2.068836	0.334495
C	1.592766	-1.515339	-0.154083
C	3.134397	0.282912	0.106053
C	1.785461	-0.025052	-0.011976
C	4.962194	-0.952855	1.353460
C	4.802813	-1.117368	-1.132621
C	1.264428	-1.898628	-1.598786
C	0.807155	0.973638	-0.040847
C	3.508809	1.611501	0.137466
C	1.218823	2.306174	0.005861
C	2.569239	2.618916	0.084957
C	-1.653983	1.309940	-0.170896
C	-2.954853	0.623007	-0.052368
C	-3.407627	-0.701932	0.171335
C	-4.128771	1.347199	-0.136641
C	-2.693989	-1.987654	0.355660
C	-6.550432	0.817419	0.031340
H	2.855937	-2.317054	1.394621
H	3.224315	-2.986217	-0.185030
H	0.794271	-1.891521	0.492948
H	5.432415	-1.933416	1.451290
H	5.761171	-0.220325	1.242251
H	4.437762	-0.744296	2.287342
H	5.509339	-0.297420	-1.269573
H	5.376505	-2.045932	-1.108994
H	4.159372	-1.148651	-2.011922
H	0.360883	-1.408097	-1.961192
H	1.112071	-2.974953	-1.683718
H	2.072412	-1.622109	-2.276105
H	0.507261	3.113139	-0.015101
H	2.879532	3.655160	0.114949
H	-0.653297	-0.431322	0.056345
H	-4.293288	2.400217	-0.295646
H	-3.378702	-2.814408	0.539442
H	-6.831982	1.286037	-0.908089
H	-7.116539	-0.099146	0.155840
H	-6.778376	1.492440	0.852561

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	1.346383
F2	C24	1.366625
F3	C24	1.365665
O4	C20	1.224144
N5	C20	1.353546
N5	C16	1.403933
N5	H40	1.004222
N6	N7	1.324880
N6	C25	1.447422
N6	C23	1.333623
N7	C22	1.316819
C8	C13	1.528855
C8	C9	1.548577
C8	C14	1.531418
C8	C11	1.512972
C9	H27	1.091663
C9	C10	1.537193
C9	H26	1.092120
C10	C15	1.530321
C10	C12	1.509398
C10	H28	1.094421
C11	C12	1.388669
C11	C17	1.380695
C12	C16	1.398320
C13	H30	1.089648
C13	H31	1.091174
C13	H29	1.091869
C14	H34	1.090030
C14	H33	1.091747
C14	H32	1.090986
C15	H36	1.090368
C15	H37	1.089983
C15	H35	1.090116
C16	C18	1.395458
C17	C19	1.378562
C18	C19	1.388412
C18	H38	1.076082
C19	H39	1.082120
C20	C21	1.475869
C21	C23	1.381897
C21	C22	1.417925
C22	C24	1.482004
C23	H41	1.077588
C24	H42	1.089096
C25	H45	1.087205
C25	H43	1.086922
C25	H44	1.084467

Solvation input


CPCM Dielectric	-0.02875996Eh
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	-1237.13594894	Eh
Nuclear Repulsion	2293.58202982	Eh
Electronic Energy	-3530.71797876	Eh
One Electron Energy	-6251.42891938	Eh
Two Electron Energy	2720.71094062	Eh
Potential Energy	-2469.28498331	Eh
Kinetic Energy	1232.14903437	Eh
Virial Ratio	2.00404733
Dispersion correction	-0.023891257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.47890	-15.85421	-2.37530
y	-8.14154	7.00370	-1.13784
z	-3.92096	4.04377	0.12280
μ [Debye]			6.70179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.13594894	Eh
Final Single Point Energy	-1237.15984019
CPCM Dielectric	-0.02875996	Eh
Nuclear Repulsion	2293.58202982	Eh
Dispersion correction	-0.023891257	Eh

Report data

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