nuarimol_CONF2_water

Title:	nuarimol_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435908
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_CONF2_water
Cl	-2.659795	1.274902	1.541223
F	4.986293	-1.521324	-1.616637
O	0.337745	0.427230	1.984883
N	-2.583699	-2.201448	-0.682581
N	-1.711875	-3.086118	1.327619
C	0.089550	0.146983	0.626648
C	1.421131	-0.305470	0.030410
C	-0.446218	1.407978	-0.068462
C	-0.885917	-1.015993	0.491737
C	2.618027	-0.113704	0.711142
C	1.460514	-0.911137	-1.224381
C	-1.668753	1.980872	0.294067
C	0.281612	2.071752	-1.052324
C	-1.769951	-1.159330	-0.565949
C	-0.900266	-2.041254	1.426164
C	3.825976	-0.525071	0.161878
C	2.656093	-1.316169	-1.792548
C	-2.157207	3.129509	-0.305089
C	-0.187385	3.227482	-1.659942
C	3.823759	-1.119352	-1.081332
C	-1.412203	3.755713	-1.291630
C	-2.514948	-3.111168	0.275319
H	2.636541	0.358778	1.681694
H	0.553309	-1.073173	-1.791637
H	1.241696	1.684158	-1.360298
H	-0.495200	0.619057	2.432615
H	-1.835963	-0.412068	-1.349328
H	-0.242014	-2.024234	2.286239
H	4.752354	-0.381486	0.701832
H	2.674279	-1.781713	-2.768757
H	-3.111060	3.536339	0.001113
H	0.411005	3.710024	-2.420312
H	-1.792211	4.652891	-1.760512
H	-3.179345	-3.961640	0.189309

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	1.742399
F2	C20	1.341499
O3	C6	1.408880
O3	H26	0.964914
N4	C22	1.322834
N4	C14	1.327328
N5	C15	1.326711
N5	C22	1.323967
C6	C7	1.527521
C6	C8	1.536338
C6	C9	1.523893
C7	C10	1.390227
C7	C11	1.393874
C8	C12	1.397937
C8	C13	1.392234
C9	C15	1.387271
C9	C14	1.385915
C10	H23	1.079608
C10	C16	1.389264
C11	H24	1.082153
C11	C17	1.384295
C12	C18	1.384537
C13	C19	1.387397
C13	H25	1.080203
C14	H27	1.084639
C15	H28	1.083196
C16	H29	1.081824
C16	C20	1.377950
C17	H30	1.081687
C17	C20	1.381307
C18	H31	1.081252
C18	C21	1.385794
C19	H32	1.081240
C19	C21	1.383785
C21	H33	1.081288
C22	H34	1.082647

Solvation input


CPCM Dielectric	-0.02457980Eh
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	-1399.88364054	Eh
Nuclear Repulsion	1897.51046755	Eh
Electronic Energy	-3297.39410810	Eh
One Electron Energy	-5685.94247974	Eh
Two Electron Energy	2388.54837165	Eh
Potential Energy	-2795.26276389	Eh
Kinetic Energy	1395.37912335	Eh
Virial Ratio	2.00322817
Dispersion correction	-0.019204958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49812	-0.53916	-0.04104
y	4.20337	-2.37282	1.83055
z	-4.44403	3.78724	-0.65680
μ [Debye]			4.94442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88364054	Eh
Final Single Point Energy	-1399.9028455
CPCM Dielectric	-0.0245798	Eh
Nuclear Repulsion	1897.51046755	Eh
Dispersion correction	-0.019204958	Eh

Report data

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