etobenzanid_CONF7_octanol

Title:	etobenzanid_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379478
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_CONF7_octanol
Cl	-2.580459	-1.728284	-0.904191
Cl	-5.652173	-1.462855	-1.196328
O	5.115313	-0.117304	1.009089
O	5.497441	-1.681435	-0.687529
O	-0.585163	2.502868	1.331106
N	-1.238552	0.577666	0.317264
C	1.095039	0.911472	0.871092
C	3.798567	0.147462	0.933590
C	-2.611955	0.755427	0.200657
C	1.494931	-0.364423	0.479063
C	2.085733	1.797432	1.303719
C	-0.308974	1.409118	0.869593
C	2.825176	-0.749863	0.497970
C	3.412255	1.427361	1.334902
C	-3.366334	-0.285918	-0.367197
C	-3.292322	1.903635	0.611419
C	5.603562	-1.399310	0.656019
C	-4.744262	-0.173923	-0.502721
C	-4.665666	1.995215	0.467865
C	-5.406768	0.966785	-0.084112
C	6.477649	-1.105047	-1.542055
C	6.203404	0.334966	-1.925435
H	0.790318	-1.115798	0.146012
H	1.816663	2.796007	1.620284
H	3.069999	-1.749183	0.168396
H	4.163866	2.128976	1.674802
H	-0.892123	-0.285707	-0.067755
H	-2.753696	2.728624	1.043752
H	6.644168	-1.392990	0.994916
H	5.055408	-2.172945	1.201343
H	-5.167705	2.895197	0.796500
H	-6.479649	1.045627	-0.190155
H	7.470254	-1.195256	-1.084755
H	6.479755	-1.727885	-2.438011
H	5.191206	0.456239	-2.314525
H	6.896773	0.632562	-2.714118
H	6.340192	1.025493	-1.093795

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	1.728115
Cl2	C18	1.722422
O3	C8	1.345222
O3	C17	1.416540
O4	C21	1.422408
O4	C17	1.376945
O5	C12	1.218837
N6	H27	1.006810
N6	C9	1.389760
N6	C12	1.364000
C7	C12	1.489599
C7	C10	1.393380
C7	C11	1.397700
C8	C14	1.395862
C8	C13	1.393717
C9	C15	1.405683
C9	C16	1.396426
C10	H23	1.082574
C10	C13	1.385090
C11	H24	1.081556
C11	C14	1.377529
C13	H25	1.080369
C14	H26	1.082920
C15	C18	1.389099
C16	C19	1.383860
C16	H28	1.075935
C17	H29	1.094419
C17	H30	1.093783
C18	C20	1.383966
C19	H31	1.081671
C19	C20	1.382599
C20	H32	1.080988
C21	H34	1.091178
C21	H33	1.096597
C21	C22	1.515199
C22	H37	1.089570
C22	H35	1.091166
C22	H36	1.091487

Solvation input


CPCM Dielectric	-0.02426892Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.69054929	Eh
Nuclear Repulsion	1934.07488681	Eh
Electronic Energy	-3753.76543610	Eh
One Electron Energy	-6339.28280901	Eh
Two Electron Energy	2585.51737291	Eh
Potential Energy	-3634.20871227	Eh
Kinetic Energy	1814.51816298	Eh
Virial Ratio	2.00285056
Dispersion correction	-0.016241722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.64937	-46.00931	1.64005
y	8.07212	-8.94572	-0.87361
z	0.73352	-1.09065	-0.35713
μ [Debye]			4.80965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.69054929	Eh
Final Single Point Energy	-1819.70679101
CPCM Dielectric	-0.02426892	Eh
Nuclear Repulsion	1934.07488681	Eh
Dispersion correction	-0.016241722	Eh

Report data

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