fluopimomide_CONF44_water

Title:	fluopimomide_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396795
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_CONF44_water
Cl	1.613883	-0.653967	2.422913
F	-0.895047	-1.252390	0.073080
F	-3.285812	2.763728	-0.130825
F	-5.582130	1.459361	-0.076862
F	-3.209276	-2.624848	0.074918
F	6.260395	-1.308028	-0.576199
F	4.713947	-2.500750	-1.473543
F	5.485232	-0.779932	-2.510234
O	-5.527061	-1.458682	0.015691
O	-0.341877	2.022984	-1.135821
N	-0.102878	1.632657	1.079054
N	2.956609	1.681127	-0.466654
C	1.245399	2.147064	1.180323
C	2.260270	1.221534	0.562578
C	-2.038511	0.791439	-0.022486
C	-0.744210	1.544118	-0.088581
C	2.474230	-0.070230	1.046284
C	4.104792	-0.393264	-0.644940
C	-2.050070	-0.590481	0.035314
C	-3.254585	1.433740	-0.082525
C	3.402560	-0.891767	0.442466
C	-4.470561	-0.648270	-0.012205
C	-4.454532	0.744598	-0.060952
C	-3.230667	-1.293590	0.034734
C	3.854500	0.904424	-1.056433
C	5.140806	-1.244032	-1.308270
C	-6.848179	-1.002947	-0.272338
H	1.461035	2.298531	2.237422
H	1.315377	3.119303	0.696252
H	-0.505762	1.180656	1.884895
H	3.572697	-1.892413	0.818949
H	4.383988	1.344835	-1.891177
H	-6.901267	-0.495196	-1.235060
H	-7.237835	-0.362645	0.517474
H	-7.455428	-1.902868	-0.319981

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	1.725124
F2	C19	1.331776
F3	C20	1.331231
F4	C23	1.335147
F5	C24	1.332036
F6	C26	1.339217
F7	C26	1.337484
F8	C26	1.333692
O9	C22	1.331818
O9	C27	1.426887
O10	C16	1.219793
N11	C13	1.446624
N11	H30	1.007968
N11	C16	1.335110
N12	C25	1.325638
N12	C14	1.324927
C13	H29	1.088334
C13	H28	1.089449
C13	C14	1.506047
C14	C17	1.395853
C15	C20	1.376587
C15	C16	1.498703
C15	C19	1.383177
C17	C21	1.378882
C18	C26	1.495706
C18	C21	1.387115
C18	C25	1.384184
C19	C24	1.374108
C20	C23	1.383927
C21	H31	1.082580
C22	C24	1.398563
C22	C23	1.393813
C25	H32	1.082182
C27	H33	1.089708
C27	H35	1.086683
C27	H34	1.088862

Solvation input


CPCM Dielectric	-0.04107270Eh
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	-1995.66727414	Eh
Nuclear Repulsion	2726.60571958	Eh
Electronic Energy	-4722.27299372	Eh
One Electron Energy	-8175.06843565	Eh
Two Electron Energy	3452.79544194	Eh
Potential Energy	-3985.26878449	Eh
Kinetic Energy	1989.60151036	Eh
Virial Ratio	2.00304873
Dispersion correction	-0.017568388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.13095	14.77434	-1.35660
y	7.91338	-8.39994	-0.48656
z	3.54860	-1.26304	2.28556
μ [Debye]			6.86797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66727414	Eh
Final Single Point Energy	-1995.68484252
CPCM Dielectric	-0.0410727	Eh
Nuclear Repulsion	2726.60571958	Eh
Dispersion correction	-0.017568388	Eh

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