fluopimomide_CONF16_water

Title:	fluopimomide_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396810
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_CONF16_water
Cl	3.869866	2.713752	-1.250987
F	-3.759751	2.721251	0.068708
F	-1.391989	-1.253813	-0.740361
F	-3.515321	-2.677310	-0.220051
F	-5.952578	1.288550	0.595083
F	4.699795	-3.108516	0.725240
F	6.232262	-1.820031	-0.061308
F	5.714912	-1.729258	2.022987
O	-5.999949	-1.301471	0.491665
O	-1.377784	2.470252	-1.567041
N	-0.192993	1.345527	-0.004632
N	1.912620	-0.130355	0.644177
C	1.081799	1.932474	-0.324944
C	2.200109	0.977290	-0.019955
C	-2.493097	0.782860	-0.339177
C	-1.299450	1.608791	-0.701221
C	3.505580	1.245815	-0.425740
C	4.174543	-0.836817	0.490301
C	-3.694714	1.395568	-0.011649
C	-2.497753	-0.596401	-0.395925
C	4.508424	0.330740	-0.179303
C	-4.829722	-0.734775	0.210444
C	-3.628001	-1.350140	-0.129033
C	-4.822974	0.663425	0.265287
C	2.863552	-1.015975	0.898524
C	5.207956	-1.874592	0.792769
C	-6.181625	-2.717116	0.515490
H	1.238512	2.862846	0.230788
H	1.107154	2.196802	-1.383059
H	-0.188747	0.597318	0.675091
H	5.518343	0.530306	-0.511949
H	2.555422	-1.899288	1.444116
H	-5.549355	-3.194395	1.263000
H	-6.017690	-3.162369	-0.464806
H	-7.221299	-2.864305	0.794457

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	1.722956
F2	C19	1.329708
F3	C20	1.331743
F4	C23	1.335051
F5	C24	1.332498
F6	C26	1.336172
F7	C26	1.334776
F8	C26	1.338493
O9	C22	1.330286
O9	C27	1.427454
O10	C16	1.223885
N11	C13	1.439514
N11	H30	1.010870
N11	C16	1.333713
N12	C25	1.324117
N12	C14	1.323102
C13	H28	1.094984
C13	C14	1.502003
C13	H29	1.090926
C14	C17	1.393206
C15	C19	1.388009
C15	C20	1.380436
C15	C16	1.496005
C17	C21	1.379779
C18	C21	1.386736
C18	C26	1.495462
C18	C25	1.384717
C19	C24	1.373207
C20	C23	1.384491
C21	H31	1.081858
C22	C24	1.399291
C22	C23	1.392139
C25	H32	1.082985
C27	H33	1.089189
C27	H35	1.086466
C27	H34	1.089085

Solvation input


CPCM Dielectric	-0.03581266Eh
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	-1995.66990982	Eh
Nuclear Repulsion	2638.98063436	Eh
Electronic Energy	-4634.65054418	Eh
One Electron Energy	-7999.19481612	Eh
Two Electron Energy	3364.54427193	Eh
Potential Energy	-3985.25774543	Eh
Kinetic Energy	1989.58783561	Eh
Virial Ratio	2.00305695
Dispersion correction	-0.015939191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.19930	15.88450	0.68520
y	-2.15097	0.20716	-1.94380
z	1.37484	-0.08443	1.29041
μ [Debye]			6.18081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66990982	Eh
Final Single Point Energy	-1995.68584902
CPCM Dielectric	-0.03581266	Eh
Nuclear Repulsion	2638.98063436	Eh
Dispersion correction	-0.015939191	Eh

Report data

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