fluopimomide_CONF43_water

Title:	fluopimomide_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396796
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_CONF43_water
Cl	1.595621	1.881068	-1.915650
F	-0.799970	-0.964244	-0.652964
F	-3.307890	1.788277	2.182539
F	-5.555710	0.954929	1.083554
F	-3.066897	-1.890530	-1.757162
F	4.473845	-2.628498	-1.392533
F	6.064521	-1.204903	-1.162753
F	5.468630	-2.432210	0.504394
O	-5.424012	-1.037567	-1.040454
O	-0.296728	0.318210	2.438496
N	-0.101853	1.873149	0.804161
N	2.926205	0.556642	1.558424
C	1.257684	2.257888	1.119352
C	2.249593	1.230326	0.640628
C	-2.001263	0.435418	0.791999
C	-0.718338	0.870394	1.436308
C	2.446847	0.976348	-0.718062
C	4.023200	-0.695601	-0.138784
C	-1.974081	-0.502971	-0.223637
C	-3.233713	0.880396	1.211253
C	3.341770	0.008665	-1.120694
C	-4.388920	-0.518749	-0.380821
C	-4.410944	0.433555	0.636250
C	-3.132154	-0.975295	-0.791566
C	3.788716	-0.380002	1.187872
C	5.008701	-1.745139	-0.541594
C	-6.763185	-0.937895	-0.557282
H	1.371632	2.389964	2.193282
H	1.447209	3.224446	0.654716
H	-0.518309	2.233042	-0.041400
H	3.501386	-0.187433	-2.173585
H	4.302560	-0.891165	1.991177
H	-7.157443	0.071864	-0.660420
H	-6.848209	-1.276064	0.475361
H	-7.344700	-1.603216	-1.189868

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	1.725492
F2	C19	1.332528
F3	C20	1.331596
F4	C23	1.335066
F5	C24	1.332024
F6	C26	1.338092
F7	C26	1.338824
F8	C26	1.333301
O9	C27	1.427156
O9	C22	1.332555
O10	C16	1.219444
N11	C13	1.447657
N11	H30	1.008926
N11	C16	1.336107
N12	C14	1.324388
N12	C25	1.326098
C13	H28	1.088005
C13	C14	1.506301
C13	H29	1.089055
C14	C17	1.396228
C15	C19	1.383051
C15	C20	1.375759
C15	C16	1.500078
C17	C21	1.378191
C18	C21	1.387258
C18	C25	1.383691
C18	C26	1.494991
C19	C24	1.373596
C20	C23	1.384257
C21	H31	1.082826
C22	C24	1.398788
C22	C23	1.393485
C25	H32	1.081953
C27	H34	1.089926
C27	H35	1.086728
C27	H33	1.088894

Solvation input


CPCM Dielectric	-0.04100303Eh
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	-1995.66710081	Eh
Nuclear Repulsion	2729.89197599	Eh
Electronic Energy	-4725.55907680	Eh
One Electron Energy	-8181.56182949	Eh
Two Electron Energy	3456.00275269	Eh
Potential Energy	-3985.26400793	Eh
Kinetic Energy	1989.59690713	Eh
Virial Ratio	2.00305097
Dispersion correction	-0.017529054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.79619	14.46442	-1.33177
y	7.09512	-5.49925	1.59587
z	4.88185	-6.63299	-1.75113
μ [Debye]			6.90830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66710081	Eh
Final Single Point Energy	-1995.68462986
CPCM Dielectric	-0.04100303	Eh
Nuclear Repulsion	2729.89197599	Eh
Dispersion correction	-0.017529054	Eh

Report data

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