flupoxam_CONF319_water

Title:	flupoxam_CONF319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371681
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_CONF319_water
Cl	2.020589	-2.790352	-1.105098
F	4.046886	0.841451	2.616001
F	5.492634	-0.775132	2.869571
F	6.116286	0.568062	0.745893
F	4.107213	0.614192	-0.013263
F	5.188398	-1.248023	0.061189
O	2.245684	-0.949540	1.483418
O	-6.171045	-0.302617	2.330034
N	-3.028318	0.115233	-0.210724
N	-3.889626	-0.259757	0.731209
N	-4.681643	1.502411	-0.397069
N	-6.973391	1.489373	1.198050
C	-1.828011	-0.606077	-0.422321
C	0.203428	-1.542178	0.466201
C	-0.987718	-0.854733	0.650390
C	1.117081	-1.792634	1.624851
C	-3.504599	1.185994	-0.884046
C	-1.503814	-1.046417	-1.694744
C	0.533262	-1.951920	-0.823875
C	3.327524	-1.376657	2.261711
C	-2.803786	1.888811	-1.958686
C	-0.310296	-1.718306	-1.896959
C	4.439549	-0.359829	2.128340
C	-4.866874	0.597552	0.582069
C	-3.509342	2.253264	-3.103089
C	-1.452751	2.214586	-1.846183
C	4.967404	-0.103281	0.699861
C	-2.863949	2.919222	-4.133557
C	-0.814269	2.883840	-2.877987
C	-1.515476	3.230960	-4.025264
C	-6.065794	0.548855	1.455185
H	-1.246778	-0.506101	1.642059
H	0.597342	-1.587330	2.566763
H	1.419372	-2.846031	1.645298
H	-2.170966	-0.877374	-2.529194
H	3.071410	-1.442865	3.327737
H	3.690180	-2.364049	1.951948
H	-0.050415	-2.062095	-2.888366
H	-4.558137	2.003931	-3.195466
H	-0.898857	1.963786	-0.950637
H	-3.415742	3.190669	-5.023518
H	0.233113	3.137077	-2.782974
H	-1.012317	3.747331	-4.831984
H	-6.832785	2.170866	0.470052
H	-7.821196	1.540440	1.741168

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	1.730375
F2	C23	1.354648
F3	C23	1.353103
F4	C27	1.331447
F5	C27	1.327871
F6	C27	1.329351
O7	C16	1.415823
O7	C20	1.399481
O8	C31	1.225334
N9	C17	1.351568
N9	C13	1.416262
N9	N10	1.330303
N10	C24	1.308524
N11	C24	1.346028
N11	C17	1.312516
N12	C31	1.332075
N12	H44	1.007067
N12	H45	1.008146
C13	C15	1.385147
C13	C18	1.384942
C14	C15	1.387564
C14	C16	1.496650
C14	C19	1.393189
C15	H32	1.082619
C16	H33	1.095206
C16	H34	1.096104
C17	C21	1.462854
C18	H35	1.081653
C18	C22	1.384489
C19	C22	1.384801
C20	H36	1.098358
C20	H37	1.096547
C20	C23	1.512722
C21	C25	1.392944
C21	C26	1.394303
C22	H38	1.081026
C23	C27	1.544345
C24	C31	1.483952
C25	C28	1.386325
C25	H39	1.081976
C26	C29	1.385705
C26	H40	1.082452
C28	C30	1.388268
C28	H41	1.081753
C29	H42	1.081742
C29	C30	1.388679
C30	H43	1.081945

Solvation input


CPCM Dielectric	-0.05491129Eh
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	-2061.56954410	Eh
Nuclear Repulsion	3251.29286493	Eh
Electronic Energy	-5312.86240902	Eh
One Electron Energy	-9300.73685197	Eh
Two Electron Energy	3987.87444294	Eh
Potential Energy	-4116.45832435	Eh
Kinetic Energy	2054.88878025	Eh
Virial Ratio	2.00325116
Dispersion correction	-0.022610161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.71990	43.74357	0.02367
y	9.37908	-8.76699	0.61208
z	-12.34561	10.41797	-1.92764
μ [Debye]			5.14111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5695441	Eh
Final Single Point Energy	-2061.59215426
CPCM Dielectric	-0.05491129	Eh
Nuclear Repulsion	3251.29286493	Eh
Dispersion correction	-0.022610161	Eh

Report data

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