fluopimomide_CONF39_water

Title:	fluopimomide_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396797
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_CONF39_water
Cl	1.398792	-0.526808	-2.289987
F	-2.968525	2.733678	-0.578507
F	-1.328250	-1.454702	0.767721
F	-3.794434	-2.473445	0.577579
F	-5.401461	1.726097	-0.826726
F	6.200846	-0.504168	1.767319
F	4.945968	-2.233381	1.519078
F	6.193188	-1.572159	-0.098476
O	-5.861301	-1.019659	-0.198012
O	-0.118787	1.217217	1.327226
N	-0.158200	1.712207	-0.875390
N	3.094793	1.766764	0.443239
C	1.176757	2.261474	-0.925763
C	2.257703	1.313636	-0.478469
C	-2.073845	0.670128	0.096226
C	-0.691333	1.229206	0.247709
C	2.426963	0.041855	-1.027082
C	4.300344	-0.280206	0.396284
C	-3.147530	1.445215	-0.296481
C	-2.325893	-0.659764	0.392449
C	3.447739	-0.772040	-0.581505
C	-4.677141	-0.408296	-0.102460
C	-3.592485	-1.188787	0.295557
C	-4.423010	0.924730	-0.406751
C	4.089311	1.002710	0.870146
C	5.413473	-1.142583	0.900583
C	-7.042103	-0.349085	0.251707
H	1.243802	3.161326	-0.315095
H	1.357361	2.562937	-1.957915
H	-0.658639	1.599347	-1.743740
H	3.577623	-1.762849	-0.998842
H	4.732911	1.442022	1.620779
H	-6.846204	0.263431	1.132287
H	-7.745899	-1.132785	0.520956
H	-7.482785	0.259986	-0.536115

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	1.724947
F2	C19	1.331059
F3	C20	1.329679
F4	C23	1.330664
F5	C24	1.332642
F6	C26	1.333702
F7	C26	1.338259
F8	C26	1.338137
O9	C22	1.336088
O9	C27	1.430458
O10	C16	1.222010
N11	C13	1.444417
N11	H30	1.008567
N11	C16	1.333744
N12	C25	1.324800
N12	C14	1.324987
C13	H29	1.090337
C13	H28	1.089561
C13	C14	1.505627
C14	C17	1.395368
C15	C19	1.381223
C15	C16	1.498951
C15	C20	1.385601
C17	C21	1.379474
C18	C26	1.495683
C18	C21	1.387410
C18	C25	1.383818
C19	C24	1.381996
C20	C23	1.376048
C21	H31	1.082932
C22	C23	1.394296
C22	C24	1.390731
C25	H32	1.081973
C27	H35	1.088959
C27	H34	1.087203
C27	H33	1.090401

Solvation input


CPCM Dielectric	-0.04159271Eh
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	-1995.66737104	Eh
Nuclear Repulsion	2715.20830848	Eh
Electronic Energy	-4710.87567952	Eh
One Electron Energy	-8152.44433219	Eh
Two Electron Energy	3441.56865268	Eh
Potential Energy	-3985.26484695	Eh
Kinetic Energy	1989.59747591	Eh
Virial Ratio	2.00305082
Dispersion correction	-0.017449285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.60685	15.06131	-1.54554
y	10.23933	-9.54004	0.69929
z	-1.95824	-0.27360	-2.23184
μ [Debye]			7.12556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66737104	Eh
Final Single Point Energy	-1995.68482033
CPCM Dielectric	-0.04159271	Eh
Nuclear Repulsion	2715.20830848	Eh
Dispersion correction	-0.017449285	Eh

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