clomeprop_CONF5_octanol

Title:	clomeprop_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377896
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_CONF5_octanol
Cl	-1.065926	0.671434	1.810284
Cl	-5.792877	0.009518	-0.770355
O	0.001194	-0.607373	-0.427005
O	3.079210	-0.942141	-2.068706
N	2.477627	-0.082261	-0.042276
C	0.818701	-1.211536	-1.414051
C	-1.327315	-0.502638	-0.577686
C	2.247257	-0.714541	-1.209412
C	0.787587	-2.727920	-1.312289
C	-3.395463	0.303171	0.455120
C	-2.015810	0.120137	0.470351
C	-2.040368	-0.952329	-1.677896
C	3.669296	0.451180	0.461395
C	-4.071189	-0.171738	-0.673174
C	-3.414788	-0.784345	-1.721024
C	-4.147859	0.967249	1.564165
C	3.586885	1.092371	1.699339
C	4.903238	0.373951	-0.184580
C	4.712272	1.646941	2.282622
C	6.023135	0.936544	0.413463
C	5.941884	1.574057	1.641860
H	0.520959	-0.883693	-2.415507
H	1.105573	-3.057302	-0.322305
H	1.454538	-3.167607	-2.052408
H	-0.211211	-3.121914	-1.498240
H	1.669764	0.039127	0.551351
H	-1.551973	-1.436312	-2.511889
H	-3.965563	-1.140002	-2.580701
H	-4.893754	0.292034	1.985356
H	-4.679468	1.846820	1.198897
H	-3.500595	1.288162	2.374444
H	2.633993	1.158137	2.212741
H	5.004105	-0.115973	-1.138970
H	4.623929	2.138370	3.242780
H	6.974658	0.869435	-0.098237
H	6.823439	2.007535	2.095066

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	1.732521
Cl2	C14	1.733928
O3	C6	1.416895
O3	C7	1.341123
O4	C8	1.217511
N5	C13	1.399399
N5	H26	1.009837
N5	C8	1.347240
C6	C8	1.526320
C6	C9	1.520113
C6	H22	1.095009
C7	C12	1.386048
C7	C11	1.400091
C9	H25	1.089682
C9	H23	1.090723
C9	H24	1.089002
C10	C14	1.398282
C10	C16	1.495687
C10	C11	1.391825
C12	H27	1.080886
C12	C15	1.385319
C13	C17	1.396575
C13	C18	1.394941
C14	C15	1.379906
C15	H28	1.081152
C16	H31	1.085582
C16	H29	1.090723
C16	H30	1.090722
C17	H32	1.084394
C17	C19	1.383569
C18	H33	1.077525
C18	C20	1.388645
C19	H34	1.082225
C19	C21	1.388465
C20	H35	1.082468
C20	C21	1.386356
C21	H36	1.081868

Solvation input


CPCM Dielectric	-0.02041598Eh
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	-1744.46497238	Eh
Nuclear Repulsion	1848.33202911	Eh
Electronic Energy	-3592.79700150	Eh
One Electron Energy	-6064.30936007	Eh
Two Electron Energy	2471.51235857	Eh
Potential Energy	-3484.00599406	Eh
Kinetic Energy	1739.54102168	Eh
Virial Ratio	2.00283060
Dispersion correction	-0.016865444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.51734	-21.30017	-0.78283
y	-4.00700	3.79141	-0.21559
z	-0.45568	0.97656	0.52088
μ [Debye]			2.45204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.46497238	Eh
Final Single Point Energy	-1744.48183783
CPCM Dielectric	-0.02041598	Eh
Nuclear Repulsion	1848.33202911	Eh
Dispersion correction	-0.016865444	Eh

Report data

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