fluopimomide_CONF66_water

Title:	fluopimomide_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396786
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_CONF66_water
Cl	1.892967	-0.238652	-2.705197
F	-2.855376	2.170846	-1.413991
F	-1.683942	-0.796131	2.039381
F	-4.141250	-1.835256	1.957209
F	-5.283169	1.174108	-1.489576
F	5.746967	-2.378364	0.113008
F	6.691634	-0.577879	0.812994
F	5.380453	-1.671865	2.112740
O	-5.987046	-0.964218	0.315627
O	-0.405861	1.720880	1.505625
N	-0.120272	1.410122	-0.713985
N	2.947238	1.386107	0.733672
C	1.176229	2.048304	-0.781796
C	2.311021	1.133040	-0.403746
C	-2.177650	0.713803	0.303174
C	-0.817974	1.329760	0.423952
C	2.702724	0.069196	-1.212697
C	4.393160	-0.467487	0.358532
C	-3.134942	1.167689	-0.585538
C	-2.560402	-0.300541	1.170409
C	3.753949	-0.746271	-0.837022
C	-4.790073	-0.386203	0.230443
C	-3.822074	-0.844928	1.127064
C	-4.414592	0.643892	-0.625703
C	3.954102	0.614576	1.108258
C	5.552733	-1.280477	0.844858
C	-6.858290	-1.041645	-0.814137
H	1.192514	2.913527	-0.122183
H	1.311297	2.420017	-1.797209
H	-0.497724	1.005023	-1.556619
H	4.057086	-1.568679	-1.470538
H	4.429970	0.875808	2.046202
H	-7.574196	-1.823837	-0.575447
H	-6.321522	-1.323408	-1.720246
H	-7.400108	-0.110283	-0.970199

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	1.725698
F2	C19	1.330720
F3	C20	1.330001
F4	C23	1.331076
F5	C24	1.334853
F6	C26	1.333674
F7	C26	1.338564
F8	C26	1.338054
O9	C22	1.331954
O9	C27	1.428785
O10	C16	1.221814
N11	C13	1.446648
N11	H30	1.008269
N11	C16	1.337216
N12	C25	1.322630
N12	C14	1.327605
C13	H28	1.088102
C13	H29	1.089714
C13	C14	1.506115
C14	C17	1.392694
C15	C20	1.388341
C15	C16	1.497568
C15	C19	1.382834
C17	C21	1.382459
C18	C26	1.497356
C18	C21	1.384074
C18	C25	1.387704
C19	C24	1.383286
C20	C23	1.374792
C21	H31	1.081476
C22	C23	1.396918
C22	C24	1.391067
C25	H32	1.083712
C27	H34	1.090204
C27	H33	1.086885
C27	H35	1.088741

Solvation input


CPCM Dielectric	-0.04282362Eh
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	-1995.66864791	Eh
Nuclear Repulsion	2671.11481414	Eh
Electronic Energy	-4666.78346205	Eh
One Electron Energy	-8063.85146535	Eh
Two Electron Energy	3397.06800330	Eh
Potential Energy	-3985.23604708	Eh
Kinetic Energy	1989.56739917	Eh
Virial Ratio	2.00306662
Dispersion correction	-0.016482874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.31991	15.24794	-1.07197
y	6.21622	-6.81566	-0.59945
z	-5.94886	2.60287	-3.34599
μ [Debye]			9.05968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66864791	Eh
Final Single Point Energy	-1995.68513078
CPCM Dielectric	-0.04282362	Eh
Nuclear Repulsion	2671.11481414	Eh
Dispersion correction	-0.016482874	Eh

Report data

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