flupoxam_CONF80_water

Title:	flupoxam_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371637
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF80_water
Cl	1.205876	-4.121470	1.552843
F	3.647263	1.225493	-2.064515
F	3.447135	2.273867	-0.160308
F	5.740653	0.991127	-0.302635
F	4.803383	-0.869080	-0.839210
F	4.451791	-0.001834	1.105761
O	1.917807	-0.761403	-1.239507
O	-6.819681	-0.535478	-1.142365
N	-2.917075	-0.235024	-0.042581
N	-4.147075	-0.637157	-0.349783
N	-3.962130	1.576290	-0.608004
N	-6.629228	1.705813	-1.414940
C	-1.927643	-1.175606	0.334119
C	0.325188	-2.000820	0.124249
C	-0.677146	-1.120898	-0.260701
C	1.712282	-1.919211	-0.464666
C	-2.811406	1.105274	-0.189047
C	-2.228658	-2.135736	1.285089
C	0.004592	-2.969266	1.072066
C	2.048699	0.437447	-0.515159
C	-1.627294	1.910048	0.119177
C	-1.254305	-3.050229	1.643542
C	3.420396	1.050948	-0.741986
C	-4.738898	0.479860	-0.685370
C	-1.194215	2.863218	-0.799663
C	-0.964024	1.771477	1.336991
C	4.626209	0.273924	-0.185058
C	-0.105783	3.669174	-0.501978
C	0.117937	2.586274	1.632204
C	0.550336	3.533775	0.713845
C	-6.162498	0.498071	-1.102888
H	-0.487411	-0.389101	-1.034003
H	2.451405	-1.991337	0.340864
H	1.884852	-2.769017	-1.129262
H	-3.204553	-2.175786	1.748732
H	1.315091	1.165973	-0.875130
H	1.878898	0.310035	0.557484
H	-1.474165	-3.811523	2.378948
H	-1.703368	2.970275	-1.748468
H	-1.302845	1.045732	2.065355
H	0.229768	4.402701	-1.222931
H	0.623297	2.481135	2.582916
H	1.394262	4.168904	0.947215
H	-6.047292	2.525561	-1.358095
H	-7.589267	1.820805	-1.699626

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.732571
F2	C23	1.353151
F3	C23	1.354472
F4	C27	1.330485
F5	C27	1.328820
F6	C27	1.331419
O7	C20	1.406789
O7	C16	1.408239
O8	C31	1.225427
N9	C13	1.416183
N9	N10	1.330032
N9	C17	1.352412
N10	C24	1.307899
N11	C17	1.312077
N11	C24	1.345925
N12	C31	1.331861
N12	H44	1.006910
N12	H45	1.007941
C13	C18	1.384487
C13	C15	1.385838
C14	C19	1.392489
C14	C16	1.509142
C14	C15	1.388208
C15	H32	1.081444
C16	H34	1.092538
C16	H33	1.095620
C17	C21	1.464508
C18	H35	1.081175
C18	C22	1.383528
C19	C22	1.384905
C20	C23	1.519667
C20	H36	1.094765
C20	H37	1.093448
C21	C26	1.393628
C21	C25	1.392967
C22	H38	1.081078
C23	C27	1.538805
C24	C31	1.483674
C25	C28	1.386674
C25	H39	1.082095
C26	H40	1.082599
C26	C29	1.386248
C28	H41	1.081864
C28	C30	1.388182
C29	H42	1.081802
C29	C30	1.388564
C30	H43	1.081694

Solvation input


CPCM Dielectric	-0.05333672Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56979665	Eh
Nuclear Repulsion	3379.70721643	Eh
Electronic Energy	-5441.27701308	Eh
One Electron Energy	-9555.48530709	Eh
Two Electron Energy	4114.20829400	Eh
Potential Energy	-4116.44237119	Eh
Kinetic Energy	2054.87257454	Eh
Virial Ratio	2.00325919
Dispersion correction	-0.026865409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.44630	34.75813	1.31183
y	11.08507	-9.19377	1.89131
z	1.80282	-0.56049	1.24233
μ [Debye]			6.64831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56979665	Eh
Final Single Point Energy	-2061.59666206
CPCM Dielectric	-0.05333672	Eh
Nuclear Repulsion	3379.70721643	Eh
Dispersion correction	-0.026865409	Eh

Report data

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