fluopimomide_CONF25_water

Title:	fluopimomide_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396804
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_CONF25_water
Cl	1.436233	-0.083913	1.981289
F	-1.030626	-1.006203	-0.059640
F	-3.560595	2.905590	0.550986
F	-5.790067	1.528964	0.016436
F	-3.204269	-2.365953	-0.626931
F	4.883945	-2.693293	-1.568451
F	6.339492	-1.125189	-1.779835
F	6.004943	-2.031238	0.142169
O	-5.767384	-1.011176	-0.575466
O	-0.957610	2.337330	1.739519
N	-0.005432	1.751246	-0.234025
N	3.207358	1.418391	-1.211300
C	1.314844	2.288401	0.007926
C	2.375057	1.241320	-0.194939
C	-2.219591	0.995514	0.259751
C	-0.995825	1.758654	0.664734
C	2.489708	0.125272	0.634873
C	4.332882	-0.603658	-0.668372
C	-2.189808	-0.352246	-0.043181
C	-3.464799	1.607642	0.277410
C	3.474174	-0.812215	0.400739
C	-4.585798	-0.457993	-0.305208
C	-4.612961	0.906118	-0.001582
C	-3.337404	-1.072056	-0.327460
C	4.161793	0.528950	-1.445258
C	5.396171	-1.610560	-0.971214
C	-5.996845	-2.409634	-0.400603
H	1.356859	2.687892	1.020166
H	1.514151	3.113045	-0.675460
H	-0.151733	1.283480	-1.116864
H	3.565934	-1.679185	1.042464
H	4.807403	0.739477	-2.287783
H	-5.595395	-2.771072	0.545941
H	-5.595181	-2.990762	-1.228732
H	-7.077422	-2.524866	-0.387129

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	1.722325
F2	C19	1.331027
F3	C20	1.329921
F4	C23	1.331856
F5	C24	1.334757
F6	C26	1.338424
F7	C26	1.333907
F8	C26	1.336860
O9	C22	1.332365
O9	C27	1.427906
O10	C16	1.221265
N11	H30	1.009759
N11	C13	1.445754
N11	C16	1.337423
N12	C25	1.325439
N12	C14	1.325545
C13	H28	1.089031
C13	C14	1.503857
C13	H29	1.089393
C14	C17	1.395455
C15	C20	1.387644
C15	C19	1.381706
C15	C16	1.497998
C17	C21	1.379447
C18	C26	1.495376
C18	C21	1.387038
C18	C25	1.384061
C19	C24	1.384167
C20	C23	1.374136
C21	H31	1.082528
C22	C23	1.397757
C22	C24	1.391422
C25	H32	1.082119
C27	H35	1.086787
C27	H34	1.088504
C27	H33	1.089837

Solvation input


CPCM Dielectric	-0.03881691Eh
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	-1995.66785002	Eh
Nuclear Repulsion	2710.78963839	Eh
Electronic Energy	-4706.45748841	Eh
One Electron Energy	-8142.88445250	Eh
Two Electron Energy	3436.42696409	Eh
Potential Energy	-3985.25524235	Eh
Kinetic Energy	1989.58739233	Eh
Virial Ratio	2.00305614
Dispersion correction	-0.017234028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.11395	12.11261	-0.00134
y	2.57247	-4.34578	-1.77331
z	-2.48118	1.01635	-1.46483
μ [Debye]			5.84634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66785002	Eh
Final Single Point Energy	-1995.68508405
CPCM Dielectric	-0.03881691	Eh
Nuclear Repulsion	2710.78963839	Eh
Dispersion correction	-0.017234028	Eh

Report data

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