flupoxam_CONF357_water

Title:	flupoxam_CONF357_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371678
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_CONF357_water
Cl	1.403001	-4.339820	-1.746282
F	5.255980	0.336929	2.698146
F	4.077930	1.363846	1.173348
F	2.855909	-0.225507	4.036767
F	1.830600	1.044838	2.628807
F	3.421887	1.844048	3.825975
O	2.579540	-0.910424	0.761003
O	-3.095115	1.910279	3.143311
N	-2.044234	0.238067	-0.404314
N	-2.192855	0.577636	0.873321
N	-3.455848	1.881162	-0.431723
N	-4.356462	3.257531	1.830283
C	-1.215787	-0.858227	-0.752672
C	0.900170	-1.981883	-0.524443
C	0.067209	-0.910600	-0.232052
C	2.289036	-2.078654	0.037753
C	-2.801630	1.033924	-1.192033
C	-1.701633	-1.860620	-1.574044
C	0.403373	-2.979398	-1.359892
C	3.817446	-0.966877	1.410033
C	-2.858934	0.982741	-2.652662
C	-0.875889	-2.926455	-1.886487
C	4.047953	0.367166	2.087036
C	-3.048979	1.564084	0.810789
C	-4.096564	1.089871	-3.283367
C	-1.699938	0.865507	-3.418822
C	3.014131	0.765026	3.161483
C	-4.175189	1.065032	-4.667018
C	-1.784901	0.844919	-4.801965
C	-3.020844	0.940143	-5.428109
C	-3.501624	2.258342	2.041018
H	0.411751	-0.110099	0.406294
H	2.361856	-2.962969	0.685097
H	3.015798	-2.217851	-0.772891
H	-2.710754	-1.829010	-1.961304
H	3.856607	-1.772750	2.152245
H	4.644846	-1.129092	0.706218
H	-1.237548	-3.719656	-2.525848
H	-4.998519	1.181164	-2.692773
H	-0.729446	0.809218	-2.942877
H	-5.139969	1.142079	-5.150254
H	-0.881998	0.760348	-5.391684
H	-3.083564	0.921363	-6.508136
H	-4.657844	3.505913	0.902257
H	-4.715523	3.788255	2.608297

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	1.731849
F2	C23	1.354141
F3	C23	1.352441
F4	C27	1.331282
F5	C27	1.327699
F6	C27	1.331204
O7	C20	1.398870
O7	C16	1.404366
O8	C31	1.225336
N9	C13	1.417582
N9	N10	1.330318
N9	C17	1.351865
N10	C24	1.307646
N11	C24	1.345332
N11	C17	1.312968
N12	H44	1.006855
N12	C31	1.331742
N12	H45	1.007918
C13	C15	1.385593
C13	C18	1.384012
C14	C15	1.388151
C14	C19	1.392774
C14	C16	1.501459
C15	H32	1.080276
C16	H33	1.098349
C16	H34	1.097589
C17	C21	1.462648
C18	H35	1.081339
C18	C22	1.384008
C19	C22	1.384419
C20	H37	1.098299
C20	H36	1.096286
C20	C23	1.513650
C21	C26	1.394280
C21	C25	1.393195
C22	H38	1.081086
C23	C27	1.543216
C24	C31	1.483356
C25	C28	1.386106
C25	H39	1.081970
C26	C29	1.385903
C26	H40	1.082380
C28	H41	1.081783
C28	C30	1.388297
C29	C30	1.388769
C29	H42	1.081737
C30	H43	1.082010

Solvation input


CPCM Dielectric	-0.05499232Eh
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	-2061.57052983	Eh
Nuclear Repulsion	3267.09947669	Eh
Electronic Energy	-5328.67000653	Eh
One Electron Energy	-9332.94013481	Eh
Two Electron Energy	4004.27012828	Eh
Potential Energy	-4116.44762977	Eh
Kinetic Energy	2054.87709993	Eh
Virial Ratio	2.00325734
Dispersion correction	-0.022179453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.04721	30.79423	-0.25298
y	0.40105	-1.54165	-1.14060
z	-30.30236	26.58485	-3.71751
μ [Debye]			9.90482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57052983	Eh
Final Single Point Energy	-2061.59270929
CPCM Dielectric	-0.05499232	Eh
Nuclear Repulsion	3267.09947669	Eh
Dispersion correction	-0.022179453	Eh

Report data

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