etobenzanid_CONF56_water

Title:	etobenzanid_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379436
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
etobenzanid_CONF56_water
Cl	-2.884325	-1.874165	0.323471
Cl	-5.967516	-1.683628	0.170154
O	4.863555	-0.033129	0.402352
O	6.648248	-1.421755	0.368603
O	-0.716115	2.805299	-0.273054
N	-1.453926	0.658611	-0.065343
C	0.906827	1.107384	-0.029540
C	3.571192	0.283533	0.220743
C	-2.834502	0.799173	-0.161564
C	1.883806	1.982269	0.453407
C	1.296553	-0.174061	-0.407335
C	-0.484828	1.613198	-0.143626
C	3.193226	1.577563	0.588647
C	2.614105	-0.589586	-0.293381
C	-3.627824	-0.346712	0.014707
C	-3.481692	2.007546	-0.424331
C	5.324550	-1.321884	0.012900
C	-5.012651	-0.269156	-0.057871
C	-4.862841	2.063186	-0.495798
C	-5.643011	0.936467	-0.311265
C	7.556727	-0.701514	-0.462124
C	8.963972	-1.076777	-0.069225
H	1.615934	2.989033	0.744673
H	0.587631	-0.877760	-0.826519
H	3.936009	2.259480	0.982270
H	2.868905	-1.590891	-0.611152
H	-1.129833	-0.273587	0.145515
H	-2.913540	2.909192	-0.571539
H	4.778303	-2.096640	0.558486
H	5.173204	-1.453969	-1.067783
H	-5.339648	3.012215	-0.698843
H	-6.721147	0.989024	-0.364074
H	7.371326	-0.949740	-1.513558
H	7.411518	0.377217	-0.350037
H	9.151506	-2.141143	-0.212346
H	9.168519	-0.825207	0.971859
H	9.672482	-0.526367	-0.687725

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	C15	1.726626
Cl2	C18	1.721770
O3	C8	1.342929
O3	C17	1.423053
O4	C21	1.426250
O4	C17	1.374291
O5	C12	1.221208
N6	C9	1.391045
N6	H27	1.009203
N6	C12	1.362540
C7	C12	1.485115
C7	C11	1.391660
C7	C10	1.397551
C8	C14	1.393799
C8	C13	1.397399
C9	C15	1.404807
C9	C16	1.395732
C10	H23	1.081742
C10	C13	1.377192
C11	H24	1.083272
C11	C14	1.386214
C13	H25	1.082440
C14	H26	1.080978
C15	C18	1.388895
C16	H28	1.075840
C16	C19	1.384116
C17	H29	1.093754
C17	H30	1.099194
C18	C20	1.383867
C19	C20	1.382828
C19	H31	1.081309
C20	H32	1.080707
C21	H34	1.094216
C21	C22	1.508486
C21	H33	1.096131
C22	H36	1.090405
C22	H35	1.090196
C22	H37	1.089715

Solvation input


CPCM Dielectric	-0.03298332Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.68232692	Eh
Nuclear Repulsion	1892.68758961	Eh
Electronic Energy	-3712.36991653	Eh
One Electron Energy	-6256.16290631	Eh
Two Electron Energy	2543.79298978	Eh
Potential Energy	-3634.19404943	Eh
Kinetic Energy	1814.51172252	Eh
Virial Ratio	2.00284958
Dispersion correction	-0.014864737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.94384	-54.01076	0.93307
y	6.44519	-7.51422	-1.06903
z	-4.01443	3.18980	-0.82464
μ [Debye]			4.17155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68232692	Eh
Final Single Point Energy	-1819.69719165
CPCM Dielectric	-0.03298332	Eh
Nuclear Repulsion	1892.68758961	Eh
Dispersion correction	-0.014864737	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License