fluopimomide_CONF56_water

Title:	fluopimomide_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396790
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_CONF56_water
Cl	1.738375	-0.224353	-2.491693
F	-3.224756	2.594891	0.970147
F	-1.036266	-1.147083	-0.813637
F	-3.360165	-2.383477	-1.148986
F	-5.586093	1.346184	0.678081
F	6.197191	-0.661318	1.806806
F	4.658652	-2.121355	2.133490
F	5.758011	-2.119220	0.285908
O	-5.776804	-1.063954	-0.360444
O	-0.360042	1.705050	1.417705
N	-0.089007	1.748557	-0.825247
N	2.958094	1.627165	0.774801
C	1.246543	2.302825	-0.797743
C	2.286076	1.320162	-0.326923
C	-2.070228	0.761848	0.071946
C	-0.755459	1.446487	0.291684
C	2.558227	0.141336	-1.019078
C	4.190087	-0.401178	0.613060
C	-3.253643	1.367764	0.457674
C	-2.149779	-0.512951	-0.451254
C	3.513183	-0.738006	-0.547865
C	-4.549833	-0.553636	-0.226759
C	-3.359657	-1.163775	-0.610099
C	-4.464449	0.731565	0.309462
C	3.880993	0.797782	1.235935
C	5.205691	-1.325556	1.206369
C	-6.006044	-2.456841	-0.137122
H	1.277557	3.178350	-0.151145
H	1.479122	2.642416	-1.806781
H	-0.485168	1.490749	-1.716195
H	3.720357	-1.654555	-1.084186
H	4.393431	1.112709	2.136449
H	-5.412651	-2.834776	0.696455
H	-5.812398	-3.045403	-1.032493
H	-7.059521	-2.546945	0.116792

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	1.724668
F2	C19	1.330152
F3	C20	1.331674
F4	C23	1.333444
F5	C24	1.331060
F6	C26	1.335967
F7	C26	1.338694
F8	C26	1.334994
O9	C22	1.335573
O9	C27	1.429181
O10	C16	1.221119
N11	C13	1.446258
N11	C16	1.335268
N11	H30	1.008562
N12	C25	1.323731
N12	C14	1.326520
C13	H28	1.088850
C13	H29	1.089758
C13	C14	1.505964
C14	C17	1.393835
C15	C16	1.498544
C15	C20	1.380282
C15	C19	1.384338
C17	C21	1.381023
C18	C26	1.495975
C18	C21	1.385424
C18	C25	1.386008
C19	C24	1.375779
C20	C23	1.382971
C21	H31	1.081953
C22	C24	1.395194
C22	C23	1.391308
C25	H32	1.082911
C27	H33	1.090780
C27	H35	1.087384
C27	H34	1.088849

Solvation input


CPCM Dielectric	-0.04178491Eh
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	-1995.66799994	Eh
Nuclear Repulsion	2719.83828376	Eh
Electronic Energy	-4715.50628370	Eh
One Electron Energy	-8161.40107112	Eh
Two Electron Energy	3445.89478742	Eh
Potential Energy	-3985.26198219	Eh
Kinetic Energy	1989.59398224	Eh
Virial Ratio	2.00305289
Dispersion correction	-0.017437640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.96488	12.45224	-0.51263
y	2.92427	-4.08296	-1.15868
z	-2.93005	0.42136	-2.50869
μ [Debye]			7.14371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66799994	Eh
Final Single Point Energy	-1995.68543758
CPCM Dielectric	-0.04178491	Eh
Nuclear Repulsion	2719.83828376	Eh
Dispersion correction	-0.017437640	Eh

Report data

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