nuarimol_CONF16_water

Title:	nuarimol_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435910
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H12ClFN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
nuarimol_CONF16_water
Cl	-2.587509	1.305108	1.643120
F	5.041835	-1.404176	-1.626613
O	0.271028	0.457527	1.971702
N	-2.649282	-2.169409	-0.688959
N	-1.855352	-3.052106	1.353989
C	0.091297	0.097967	0.620601
C	1.424108	-0.343492	0.012615
C	-0.446668	1.355760	-0.064925
C	-0.918033	-1.038578	0.494775
C	2.616048	0.162878	0.526609
C	1.488092	-1.208789	-1.076432
C	-1.632645	1.965765	0.355963
C	0.225097	1.951009	-1.128302
C	-1.788187	-1.164946	-0.576284
C	-1.000587	-2.041666	1.448036
C	3.841322	-0.193405	-0.016718
C	2.702780	-1.567108	-1.640509
C	-2.117873	3.113546	-0.252051
C	-0.248319	3.099160	-1.746502
C	3.861937	-1.054582	-1.094368
C	-1.422222	3.684758	-1.305901
C	-2.639193	-3.062091	0.287027
H	2.610850	0.853660	1.358585
H	0.589561	-1.620877	-1.514886
H	1.142959	1.513337	-1.493307
H	0.839316	-0.189899	2.405205
H	-1.799769	-0.433283	-1.376509
H	-0.365194	-2.045922	2.325818
H	4.761937	0.198712	0.394173
H	2.741425	-2.237858	-2.488120
H	-3.038676	3.560220	0.097040
H	0.305363	3.529627	-2.569409
H	-1.804562	4.580191	-1.776691
H	-3.341523	-3.882063	0.206422

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	1.733495
F2	C20	1.340768
O3	C6	1.409631
O3	H26	0.964384
N4	C22	1.322699
N4	C14	1.327828
N5	C15	1.326822
N5	C22	1.323977
C6	C7	1.530006
C6	C8	1.530162
C6	C9	1.525226
C7	C11	1.392428
C7	C10	1.393313
C8	C12	1.398497
C8	C13	1.391532
C9	C15	1.386257
C9	C14	1.385750
C10	H23	1.081384
C10	C16	1.386881
C11	C17	1.386377
C11	H24	1.081396
C12	C18	1.386553
C13	H25	1.080396
C13	C19	1.387280
C14	H27	1.084355
C15	H28	1.083625
C16	C20	1.379631
C16	H29	1.081720
C17	C20	1.380072
C17	H30	1.081593
C18	C21	1.385934
C18	H31	1.081323
C19	C21	1.383872
C19	H32	1.081222
C21	H33	1.081493
C22	H34	1.082644

Solvation input


CPCM Dielectric	-0.02980218Eh
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	-1399.88176732	Eh
Nuclear Repulsion	1897.08270275	Eh
Electronic Energy	-3296.96447007	Eh
One Electron Energy	-5685.30730419	Eh
Two Electron Energy	2388.34283412	Eh
Potential Energy	-2795.26473115	Eh
Kinetic Energy	1395.38296383	Eh
Virial Ratio	2.00322406
Dispersion correction	-0.019269186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.36107	-0.19304	1.16803
y	3.03792	-2.04728	0.99064
z	-4.87505	4.25187	-0.62318
μ [Debye]			4.20282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88176732	Eh
Final Single Point Energy	-1399.90103651
CPCM Dielectric	-0.02980218	Eh
Nuclear Repulsion	1897.08270275	Eh
Dispersion correction	-0.019269186	Eh

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