nuarimol_CONF9_water

Title:	nuarimol_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212674
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_CONF9_water
Cl	-0.359085	0.624284	-2.192189
F	5.174047	-0.808701	0.013743
O	-0.470989	-0.212514	2.288498
N	-3.410471	-2.189253	0.388002
N	-1.770858	-2.990204	-1.112443
C	-0.341965	-0.083920	0.887463
C	1.133908	-0.269982	0.551668
C	-0.907887	1.262830	0.411687
C	-1.256267	-1.168626	0.331485
C	1.944462	0.783673	0.146289
C	1.732819	-1.503952	0.810175
C	-0.979552	1.640168	-0.931357
C	-1.437054	2.153939	1.342528
C	-2.550561	-1.278707	0.824151
C	-0.921319	-2.072404	-0.663485
C	3.309807	0.612867	-0.036339
C	3.090794	-1.698682	0.622658
C	-1.538846	2.846030	-1.326413
C	-1.999408	3.363340	0.962864
C	3.857128	-0.630681	0.196817
C	-2.051748	3.713046	-0.375805
C	-2.972359	-3.001818	-0.561665
H	1.530886	1.768058	-0.025474
H	1.143521	-2.339033	1.167563
H	-1.423713	1.902314	2.392997
H	0.177827	0.360524	2.715634
H	-2.917750	-0.608601	1.592650
H	0.059470	-2.070033	-1.120549
H	3.931289	1.439868	-0.352728
H	3.543505	-2.662439	0.814311
H	-1.573334	3.105159	-2.375839
H	-2.398441	4.025848	1.718819
H	-2.488165	4.651938	-0.687961
H	-3.667955	-3.749672	-0.921492

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	1.733983
F2	C20	1.341448
O3	C6	1.412828
O3	H26	0.965287
N4	C14	1.326184
N4	C22	1.324414
N5	C15	1.328773
N5	C22	1.321778
C6	C8	1.536348
C6	C7	1.524985
C6	C9	1.523695
C7	C11	1.395780
C7	C10	1.389791
C8	C12	1.396885
C8	C13	1.393039
C9	C14	1.389257
C9	C15	1.385269
C10	C16	1.388054
C10	H23	1.081463
C11	C17	1.384622
C11	H24	1.082755
C12	C18	1.386716
C13	C19	1.386736
C13	H25	1.080268
C14	H27	1.083725
C15	H28	1.082063
C16	C20	1.378526
C16	H29	1.081791
C17	C20	1.381751
C17	H30	1.081899
C18	C21	1.385078
C18	H31	1.081495
C19	C21	1.384582
C19	H32	1.081486
C21	H33	1.081397
C22	H34	1.082873

Solvation input


CPCM Dielectric	-0.02805414Eh
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	-1399.88308125	Eh
Nuclear Repulsion	1911.31294974	Eh
Electronic Energy	-3311.19603099	Eh
One Electron Energy	-5713.76191472	Eh
Two Electron Energy	2402.56588373	Eh
Potential Energy	-2795.25831184	Eh
Kinetic Energy	1395.37523059	Eh
Virial Ratio	2.00323057
Dispersion correction	-0.019557590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.56675	8.01880	0.45205
y	5.55131	-3.44450	2.10681
z	7.79356	-6.93289	0.86067
μ [Debye]			5.89772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88308125	Eh
Final Single Point Energy	-1399.90263884
CPCM Dielectric	-0.02805414	Eh
Nuclear Repulsion	1911.31294974	Eh
Dispersion correction	-0.019557590	Eh

Report data

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