flupoxam_CONF288_water

Title:	flupoxam_CONF288_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371686
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_CONF288_water
Cl	0.873922	-4.909335	-0.103099
F	3.421019	1.204399	-0.756987
F	2.626169	1.843075	1.163939
F	5.876407	0.837029	0.356271
F	5.121417	1.422202	2.289179
F	5.073428	2.814130	0.647842
O	1.950925	-0.696929	0.552621
O	-6.918138	-0.238714	0.614947
N	-2.939861	-0.417150	-0.208797
N	-4.206900	-0.657996	0.120869
N	-3.926282	1.510197	-0.334724
N	-6.625910	1.972649	0.216743
C	-2.001678	-1.478860	-0.196914
C	0.224263	-2.298528	0.232887
C	-0.701658	-1.262279	0.234144
C	1.647684	-2.068204	0.654617
C	-2.777316	0.897883	-0.493433
C	-2.416398	-2.738194	-0.601522
C	-0.215798	-3.563739	-0.148003
C	3.266049	-0.417653	0.947799
C	-1.537580	1.548668	-0.920341
C	-1.518992	-3.788433	-0.558983
C	3.533126	1.026446	0.580145
C	-4.761827	0.521615	0.033776
C	-0.764744	1.037792	-1.961587
C	-1.147150	2.720724	-0.277097
C	4.929901	1.535402	0.978053
C	0.396881	1.690913	-2.341618
C	0.016043	3.369319	-0.662059
C	0.789298	2.855404	-1.693403
C	-6.205508	0.712734	0.317670
H	-0.402415	-0.284826	0.583248
H	1.793314	-2.424556	1.683291
H	2.325229	-2.649709	0.018436
H	-3.427744	-2.908199	-0.942211
H	3.405054	-0.562288	2.025696
H	3.989679	-1.060517	0.432495
H	-1.835906	-4.777982	-0.857532
H	-1.070950	0.137989	-2.479761
H	-1.745290	3.116421	0.533184
H	0.993960	1.293112	-3.151153
H	0.317570	4.275602	-0.154009
H	1.695309	3.363748	-1.994971
H	-5.997545	2.718013	-0.035214
H	-7.593727	2.196730	0.386785

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	1.732090
F2	C23	1.353572
F3	C23	1.352874
F4	C27	1.330493
F5	C27	1.329866
F6	C27	1.328452
O7	C20	1.401325
O7	C16	1.408103
O8	C31	1.225344
N9	C13	1.416883
N9	N10	1.331193
N9	C17	1.355268
N10	C24	1.306526
N11	C24	1.345817
N11	C17	1.311579
N12	H44	1.006922
N12	C31	1.332032
N12	H45	1.007867
C13	C15	1.386640
C13	C18	1.386226
C14	C19	1.392656
C14	C16	1.502342
C14	C15	1.389656
C15	H32	1.080201
C16	H33	1.098347
C16	H34	1.096331
C17	C21	1.463802
C18	H35	1.080644
C18	C22	1.382081
C19	C22	1.384813
C20	C23	1.513909
C20	H36	1.096405
C20	H37	1.096564
C21	C26	1.392808
C21	C25	1.393723
C22	H38	1.081098
C23	C27	1.538944
C24	C31	1.483690
C25	H39	1.082549
C25	C28	1.385772
C26	H40	1.082083
C26	C29	1.386322
C28	C30	1.389321
C28	H41	1.081710
C29	H42	1.081842
C29	C30	1.387697
C30	H43	1.081764

Solvation input


CPCM Dielectric	-0.05302798Eh
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	-2061.56886191	Eh
Nuclear Repulsion	3319.70422110	Eh
Electronic Energy	-5381.27308301	Eh
One Electron Energy	-9437.28622797	Eh
Two Electron Energy	4056.01314496	Eh
Potential Energy	-4116.44112092	Eh
Kinetic Energy	2054.87225902	Eh
Virial Ratio	2.00325889
Dispersion correction	-0.024159621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.00445	31.78523	2.78078
y	1.26855	-0.71875	0.54980
z	-7.10461	6.79112	-0.31348
μ [Debye]			7.24893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56886191	Eh
Final Single Point Energy	-2061.59302153
CPCM Dielectric	-0.05302798	Eh
Nuclear Repulsion	3319.7042211	Eh
Dispersion correction	-0.024159621	Eh

Report data

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