fluopimomide_CONF68_water

Title:	fluopimomide_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396784
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_CONF68_water
Cl	1.686685	-0.898413	2.335433
F	-1.481728	-1.071392	-1.557869
F	-2.903504	2.402447	1.262264
F	-5.401295	1.513183	1.131510
F	-3.993275	-2.011251	-1.652270
F	6.321812	-1.545930	-0.223598
F	5.067113	-2.105625	-1.873696
F	6.220665	-0.290400	-1.968803
O	-5.989854	-0.804692	-0.393794
O	-0.210045	1.578088	-1.214613
N	-0.131629	1.342572	1.029338
N	3.005526	1.637667	-0.386139
C	1.186373	1.918353	1.181268
C	2.288670	1.085756	0.581559
C	-2.118737	0.685602	-0.134908
C	-0.729106	1.244420	-0.159795
C	2.582077	-0.199633	1.038182
C	4.353265	-0.314886	-0.535998
C	-2.438449	-0.429146	-0.893781
C	-3.147599	1.304744	0.550149
C	3.619735	-0.914627	0.477471
C	-4.762908	-0.292028	-0.254397
C	-4.447583	0.840685	0.487782
C	-3.724261	-0.920183	-0.939527
C	4.007195	0.964506	-0.934457
C	5.493109	-1.059198	-1.155626
C	-6.819020	-0.952623	0.764393
H	1.358824	2.049738	2.249431
H	1.219019	2.908539	0.727565
H	-0.600087	0.987502	1.849247
H	3.850712	-1.910731	0.833555
H	4.547918	1.479610	-1.717491
H	-7.488299	-1.782750	0.551320
H	-7.416026	-0.060155	0.944676
H	-6.232130	-1.194212	1.651296

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	1.724204
F2	C19	1.329965
F3	C20	1.331030
F4	C23	1.332744
F5	C24	1.330714
F6	C26	1.338780
F7	C26	1.338696
F8	C26	1.334783
O9	C22	1.337031
O9	C27	1.432060
O10	C16	1.222047
N11	C13	1.446283
N11	H30	1.008850
N11	C16	1.334410
N12	C25	1.325571
N12	C14	1.324737
C13	H29	1.089670
C13	H28	1.089942
C13	C14	1.505964
C14	C17	1.395284
C15	C16	1.497989
C15	C20	1.382460
C15	C19	1.385917
C17	C21	1.379256
C18	C26	1.495722
C18	C21	1.387399
C18	C25	1.383972
C19	C24	1.377143
C20	C23	1.381738
C21	H31	1.082760
C22	C23	1.390431
C22	C24	1.393833
C25	H32	1.082061
C27	H35	1.090597
C27	H33	1.087403
C27	H34	1.088769

Solvation input


CPCM Dielectric	-0.04303808Eh
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	-1995.66811470	Eh
Nuclear Repulsion	2692.00114536	Eh
Electronic Energy	-4687.66926007	Eh
One Electron Energy	-8105.80267771	Eh
Two Electron Energy	3418.13341764	Eh
Potential Energy	-3985.24368829	Eh
Kinetic Energy	1989.57557359	Eh
Virial Ratio	2.00306223
Dispersion correction	-0.016968208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.97839	14.81119	-1.16720
y	6.43950	-6.99037	-0.55087
z	8.00755	-4.70974	3.29781
μ [Debye]			9.00148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.6681147	Eh
Final Single Point Energy	-1995.68508291
CPCM Dielectric	-0.04303808	Eh
Nuclear Repulsion	2692.00114536	Eh
Dispersion correction	-0.016968208	Eh

Report data

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