fluopimomide_CONF2_octanol

Title:	fluopimomide_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396828
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_CONF2_octanol
Cl	3.848954	3.029979	-0.166562
F	-2.603801	0.483175	2.370335
F	-2.539785	0.960657	-2.297735
F	-4.764523	-0.502764	-2.468142
F	-4.770323	-0.988600	2.230541
F	6.477149	-1.556481	-0.307260
F	5.524638	-2.105618	1.536693
F	5.000502	-3.123298	-0.281950
O	-5.942410	-1.521060	-0.382952
O	-1.295994	2.652880	0.822128
N	-0.206106	1.164540	-0.497400
N	1.942784	-0.412879	-0.372132
C	1.060507	1.841616	-0.527001
C	2.204406	0.882340	-0.342533
C	-2.490947	0.760776	0.044327
C	-1.272079	1.625927	0.166333
C	3.510927	1.339678	-0.167974
C	4.236430	-0.915786	-0.016227
C	-3.122380	0.261460	1.166310
C	-3.077652	0.479554	-1.179116
C	4.539655	0.438503	0.006156
C	-4.857481	-0.793618	-0.140887
C	-4.227123	-0.268336	-1.272352
C	-4.266277	-0.512635	1.089186
C	2.919307	-1.294085	-0.216537
C	5.310098	-1.928874	0.227130
C	-6.839922	-1.933309	0.644849
H	1.077326	2.597627	0.258092
H	1.191916	2.376210	-1.474513
H	-0.254689	0.258167	-0.939639
H	5.551646	0.792153	0.155248
H	2.627095	-2.336439	-0.251252
H	-7.205590	-1.088861	1.229889
H	-6.396299	-2.684176	1.297523
H	-7.681375	-2.383082	0.123552

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	1.723770
F2	C19	1.329571
F3	C20	1.331191
F4	C23	1.331792
F5	C24	1.335401
F6	C26	1.336509
F7	C26	1.338739
F8	C26	1.334789
O9	C22	1.328472
O9	C27	1.425430
O10	C16	1.218717
N11	H30	1.009677
N11	C13	1.436529
N11	C16	1.337803
N12	C25	1.324512
N12	C14	1.321709
C13	H29	1.095828
C13	C14	1.504242
C13	H28	1.090049
C14	C17	1.395215
C15	C16	1.499670
C15	C20	1.385684
C15	C19	1.380895
C17	C21	1.378666
C18	C21	1.388000
C18	C25	1.384936
C18	C26	1.496106
C19	C24	1.383355
C20	C23	1.374524
C21	H31	1.082323
C22	C24	1.393396
C22	C23	1.397671
C25	H32	1.083095
C27	H35	1.087239
C27	H34	1.089305
C27	H33	1.090448

Solvation input


CPCM Dielectric	-0.02935250Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1995.67651589	Eh
Nuclear Repulsion	2625.57306884	Eh
Electronic Energy	-4621.24958474	Eh
One Electron Energy	-7972.46116219	Eh
Two Electron Energy	3351.21157746	Eh
Potential Energy	-3985.26476349	Eh
Kinetic Energy	1989.58824760	Eh
Virial Ratio	2.00306006
Dispersion correction	-0.015745263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.82011	17.83849	0.01838
y	-0.02843	-1.34123	-1.36966
z	-0.12686	-0.42444	-0.55129
μ [Debye]			3.75311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.67651589	Eh
Final Single Point Energy	-1995.69226116
CPCM Dielectric	-0.0293525	Eh
Nuclear Repulsion	2625.57306884	Eh
Dispersion correction	-0.015745263	Eh

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