clomeprop_CONF23_octanol

Title:	clomeprop_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377907
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
clomeprop_CONF23_octanol
Cl	-0.882851	1.677348	-0.515215
Cl	-5.816674	-0.468469	0.173294
O	0.010328	-1.008126	0.175016
O	2.786154	-0.691402	-1.996722
N	2.425297	-0.095889	0.174689
C	0.662227	-1.203330	-1.081682
C	-1.339429	-0.876911	0.145359
C	2.072901	-0.627908	-1.010886
C	0.701342	-2.675438	-1.448620
C	-3.311660	0.533972	-0.184264
C	-1.927939	0.345207	-0.167879
C	-2.149336	-1.952278	0.469999
C	3.648734	0.453556	0.573604
C	-4.085794	-0.579282	0.146987
C	-3.523063	-1.802461	0.476173
C	-3.887659	1.869072	-0.535156
C	3.728779	0.889091	1.898695
C	4.765276	0.582979	-0.252782
C	4.898284	1.439426	2.391600
C	5.932385	1.136881	0.257476
C	6.012556	1.567103	1.572724
H	0.139555	-0.649170	-1.869073
H	-0.310175	-3.073404	-1.535678
H	1.241444	-3.258277	-0.701744
H	1.186274	-2.812379	-2.413732
H	1.710277	-0.113134	0.887820
H	-1.702827	-2.902003	0.733211
H	-4.154209	-2.641396	0.734009
H	-3.583733	2.628610	0.186398
H	-4.973119	1.853971	-0.557399
H	-3.543200	2.198166	-1.515976
H	2.867434	0.792020	2.549752
H	4.739849	0.260584	-1.280631
H	4.936351	1.767793	3.422167
H	6.791605	1.230095	-0.394355
H	6.929123	1.995735	1.955737

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	C11	1.728424
Cl2	C14	1.734623
O3	C7	1.356444
O3	C6	1.429114
O4	C8	1.218456
N5	C13	1.399222
N5	H26	1.010003
N5	C8	1.346408
C6	C9	1.517655
C6	H22	1.095566
C6	C8	1.525163
C7	C12	1.384830
C7	C11	1.392133
C9	H24	1.090521
C9	H25	1.088739
C9	H23	1.090469
C10	C14	1.395831
C10	C11	1.396633
C10	C16	1.495791
C12	H27	1.081956
C12	C15	1.381886
C13	C18	1.395109
C13	C17	1.397127
C14	C15	1.386072
C15	H28	1.081035
C16	H31	1.090396
C16	H30	1.085793
C16	H29	1.090830
C17	C19	1.383317
C17	H32	1.084073
C18	C20	1.388998
C18	H33	1.077524
C19	H34	1.082286
C19	C21	1.388691
C20	C21	1.386144
C20	H35	1.082512
C21	H36	1.081905

Solvation input


CPCM Dielectric	-0.02128732Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1744.46370243	Eh
Nuclear Repulsion	1860.03751046	Eh
Electronic Energy	-3604.50121288	Eh
One Electron Energy	-6088.00794988	Eh
Two Electron Energy	2483.50673699	Eh
Potential Energy	-3484.00548548	Eh
Kinetic Energy	1739.54178305	Eh
Virial Ratio	2.00282943
Dispersion correction	-0.017236484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.56011	-21.54654	-0.98643
y	-4.22968	3.85019	-0.37949
z	0.60579	0.52175	1.12754
μ [Debye]			3.92822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.46370243	Eh
Final Single Point Energy	-1744.48093891
CPCM Dielectric	-0.02128732	Eh
Nuclear Repulsion	1860.03751046	Eh
Dispersion correction	-0.017236484	Eh

Report data

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