fluopimomide_CONF13_octanol

Title:	fluopimomide_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396834
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H8ClF7N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
fluopimomide_CONF13_octanol
Cl	3.852911	3.021259	0.475109
F	-2.216859	-0.543188	2.307617
F	-2.804932	1.780428	-1.730601
F	-5.053439	0.515991	-2.182714
F	-4.512390	-1.844356	1.876736
F	4.757836	-3.157942	-0.007686
F	5.812195	-1.949453	-1.438658
F	6.218472	-1.725826	0.659926
O	-5.974458	-1.455702	-0.225816
O	-1.106209	2.083152	1.640412
N	-0.230667	1.356355	-0.322422
N	1.892589	-0.280388	-0.415048
C	1.053756	1.984892	-0.194165
C	2.177039	0.981616	-0.145467
C	-2.431764	0.660144	0.298500
C	-1.189441	1.439836	0.608942
C	3.487494	1.369416	0.136489
C	4.174568	-0.885504	-0.146528
C	-2.915860	-0.268027	1.209954
C	-3.193620	0.877312	-0.831708
C	4.500588	0.433070	0.139450
C	-4.863116	-0.730752	-0.158510
C	-4.384138	0.209359	-1.067458
C	-4.088265	-0.947581	0.987222
C	2.851619	-1.193064	-0.418220
C	5.240672	-1.932559	-0.226920
C	-6.818038	-1.472497	-1.375292
H	1.054988	2.603370	0.702456
H	1.222725	2.663226	-1.036771
H	-0.351327	0.702318	-1.081393
H	5.516485	0.735031	0.359605
H	2.541930	-2.204339	-0.652438
H	-7.310839	-0.512757	-1.531793
H	-7.577802	-2.220451	-1.158663
H	-6.278043	-1.776282	-2.273257

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	C17	1.725334
F2	C19	1.330105
F3	C20	1.332181
F4	C23	1.336332
F5	C24	1.332412
F6	C26	1.335199
F7	C26	1.339863
F8	C26	1.336161
O9	C22	1.328595
O9	C27	1.425905
O10	C16	1.218488
N11	H30	1.009138
N11	C13	1.435706
N11	C16	1.339274
N12	C25	1.323906
N12	C14	1.321454
C13	H29	1.094839
C13	C14	1.506884
C13	H28	1.089241
C14	C17	1.395414
C15	C16	1.499220
C15	C19	1.388020
C15	C20	1.380202
C17	C21	1.379533
C18	C21	1.388060
C18	C26	1.496451
C18	C25	1.385137
C19	C24	1.373294
C20	C23	1.385306
C21	H31	1.082449
C22	C24	1.400040
C22	C23	1.392629
C25	H32	1.083255
C27	H33	1.090159
C27	H35	1.090973
C27	H34	1.087936

Solvation input


CPCM Dielectric	-0.03070434Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1995.67619451	Eh
Nuclear Repulsion	2632.41684759	Eh
Electronic Energy	-4628.09304209	Eh
One Electron Energy	-7986.36300035	Eh
Two Electron Energy	3358.26995826	Eh
Potential Energy	-3985.23656275	Eh
Kinetic Energy	1989.56036824	Eh
Virial Ratio	2.00307396
Dispersion correction	-0.015840088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.79655	17.60410	-0.19245
y	2.37114	-2.83062	-0.45948
z	-6.40414	3.99268	-2.41146
μ [Debye]			6.25887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.67619451	Eh
Final Single Point Energy	-1995.6920346
CPCM Dielectric	-0.03070434	Eh
Nuclear Repulsion	2632.41684759	Eh
Dispersion correction	-0.015840088	Eh

Report data

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