nuarimol_CONF15_water

Title:	nuarimol_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212683
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12ClFN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
nuarimol_CONF15_water
Cl	-0.460222	0.438388	-2.226656
F	5.182811	-0.735251	-0.287025
O	-0.308829	0.010035	2.315034
N	-1.792109	-3.423683	0.538552
N	-3.324126	-1.869173	-0.366172
C	-0.279816	-0.001479	0.902215
C	1.185792	-0.249614	0.544152
C	-0.665632	1.373875	0.338433
C	-1.227099	-1.107752	0.467714
C	2.150027	0.525828	1.188546
C	1.607683	-1.184688	-0.392307
C	-0.735243	1.661127	-1.026845
C	-0.903486	2.431903	1.213334
C	-0.955510	-2.429859	0.800764
C	-2.468770	-0.886786	-0.104861
C	3.498274	0.369095	0.916502
C	2.955666	-1.356769	-0.679057
C	-1.036138	2.930643	-1.496494
C	-1.204036	3.707028	0.758870
C	3.878025	-0.576347	-0.016744
C	-1.271666	3.960061	-0.600499
C	-2.934254	-3.090299	-0.044233
H	1.859336	1.274347	1.913544
H	0.897582	-1.800649	-0.925237
H	-0.843964	2.268155	2.279495
H	-1.224945	0.085551	2.611003
H	-0.033646	-2.701749	1.302093
H	-2.808785	0.112367	-0.349278
H	4.238658	0.973876	1.422798
H	3.273254	-2.088598	-1.409572
H	-1.084220	3.112356	-2.561408
H	-1.381522	4.499170	1.473310
H	-1.504840	4.949206	-0.970146
H	-3.620480	-3.897247	-0.268348

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	C12	1.735014
F2	C20	1.341927
O3	C6	1.413164
O3	H26	0.965696
N4	C14	1.325269
N4	C22	1.324869
N5	C15	1.328534
N5	C22	1.321663
C6	C8	1.535677
C6	C7	1.528982
C6	C9	1.519861
C7	C10	1.395100
C7	C11	1.388996
C8	C12	1.396905
C8	C13	1.393359
C9	C14	1.390198
C9	C15	1.385069
C10	C16	1.384320
C10	H23	1.081852
C11	C17	1.388847
C11	H24	1.080586
C12	C18	1.386643
C13	C19	1.386655
C13	H25	1.080303
C14	H27	1.084015
C15	H28	1.083354
C16	C20	1.381673
C16	H29	1.081787
C17	C20	1.377847
C17	H30	1.081706
C18	C21	1.384912
C18	H31	1.081376
C19	C21	1.384371
C19	H32	1.081395
C21	H33	1.081396
C22	H34	1.082727

Solvation input


CPCM Dielectric	-0.02864553Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1399.88228333	Eh
Nuclear Repulsion	1911.32033051	Eh
Electronic Energy	-3311.20261383	Eh
One Electron Energy	-5713.80045389	Eh
Two Electron Energy	2402.59784006	Eh
Potential Energy	-2795.26094232	Eh
Kinetic Energy	1395.37865899	Eh
Virial Ratio	2.00322753
Dispersion correction	-0.019507059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.95515	6.34346	-0.61169
y	6.21859	-4.39970	1.81889
z	7.73270	-7.16388	0.56882
μ [Debye]			5.08745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88228333	Eh
Final Single Point Energy	-1399.90179038
CPCM Dielectric	-0.02864553	Eh
Nuclear Repulsion	1911.32033051	Eh
Dispersion correction	-0.019507059	Eh

Report data

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