flupoxam_CONF115_water

Title:	flupoxam_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371732
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_CONF115_water
Cl	1.784354	-3.983663	0.044042
F	1.907596	1.038546	0.573705
F	3.933037	1.796103	0.841268
F	4.800239	-0.399094	-0.750930
F	3.594681	1.133360	-1.659631
F	2.720808	-0.772169	-1.191194
O	2.880411	-1.539472	1.615565
O	-6.565281	-0.299826	0.901110
N	-2.597536	-0.050403	0.043322
N	-3.833195	-0.441147	0.343331
N	-3.752284	1.780463	0.083329
N	-6.482185	1.946406	0.621710
C	-1.526595	-0.981008	0.024579
C	0.525072	-1.785981	1.002166
C	-0.523174	-0.875170	0.973449
C	1.557732	-1.715486	2.094541
C	-2.552687	1.287987	-0.117742
C	-1.509682	-1.989299	-0.922500
C	0.527585	-2.796437	0.043242
C	3.461125	-0.279966	1.789577
C	-1.359302	2.043095	-0.499692
C	-0.471583	-2.904214	-0.911197
C	3.209018	0.670582	0.630086
C	-4.491934	0.689707	0.357291
C	-1.016320	3.188750	0.213875
C	-0.594636	1.655207	-1.598746
C	3.584485	0.143783	-0.768837
C	0.089482	3.934626	-0.164376
C	0.503636	2.410803	-1.977933
C	0.849714	3.547709	-1.259883
C	-5.945459	0.727760	0.651982
H	-0.566093	-0.088810	1.717233
H	1.283410	-0.923375	2.796367
H	1.544017	-2.652821	2.656559
H	-2.293024	-2.065926	-1.664422
H	3.114009	0.221727	2.701325
H	4.538843	-0.421739	1.891968
H	-0.446380	-3.699290	-1.643289
H	-1.607536	3.491000	1.068408
H	-0.867477	0.778980	-2.173330
H	0.356094	4.819686	0.397763
H	1.083121	2.114962	-2.841859
H	1.708516	4.135183	-1.556765
H	-5.928846	2.758731	0.403225
H	-7.465133	2.071379	0.806145

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	1.728865
F2	C23	1.353616
F3	C23	1.354843
F4	C27	1.331576
F5	C27	1.331496
F6	C27	1.327890
O7	C16	1.417702
O7	C20	1.397807
O8	C31	1.225633
N9	N10	1.330240
N9	C13	1.418905
N9	C17	1.348792
N10	C24	1.308802
N11	C17	1.312248
N11	C24	1.346063
N12	C31	1.331949
N12	H44	1.006872
N12	H45	1.007880
C13	C18	1.383436
C13	C15	1.385067
C14	C19	1.393041
C14	C16	1.504872
C14	C15	1.388964
C15	H32	1.083245
C16	H33	1.093276
C16	H34	1.093000
C17	C21	1.462956
C18	C22	1.383780
C18	H35	1.081640
C19	C22	1.385968
C20	H37	1.091815
C20	C23	1.520368
C20	H36	1.097028
C21	C25	1.392602
C21	C26	1.393948
C22	H38	1.081083
C23	C27	1.541259
C24	C31	1.483585
C25	C28	1.386435
C25	H39	1.082182
C26	H40	1.082757
C26	C29	1.385969
C28	H41	1.081856
C28	C30	1.388450
C29	H42	1.081523
C29	C30	1.388496
C30	H43	1.082038

Solvation input


CPCM Dielectric	-0.05627894Eh
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	-2061.56609015	Eh
Nuclear Repulsion	3494.35304470	Eh
Electronic Energy	-5555.91913484	Eh
One Electron Energy	-9786.90811618	Eh
Two Electron Energy	4230.98898134	Eh
Potential Energy	-4116.46377118	Eh
Kinetic Energy	2054.89768103	Eh
Virial Ratio	2.00324513
Dispersion correction	-0.027525344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.75528	25.84974	2.09446
y	12.28752	-10.18742	2.10010
z	6.05480	-5.56400	0.49080
μ [Debye]			7.64151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56609015	Eh
Final Single Point Energy	-2061.59361549
CPCM Dielectric	-0.05627894	Eh
Nuclear Repulsion	3494.3530447	Eh
Dispersion correction	-0.027525344	Eh

Report data

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