clomeprop_CONF22_octanol

Title:	clomeprop_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377908
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_CONF22_octanol
Cl	-0.810588	1.632173	-0.506962
Cl	-5.808806	-0.368288	0.150175
O	-0.000603	-1.080009	0.184023
O	2.766969	-0.714266	-1.993042
N	2.403485	-0.133163	0.182355
C	0.658369	-1.271724	-1.069788
C	-1.345391	-0.909336	0.144514
C	2.056908	-0.667323	-1.003869
C	0.728235	-2.747190	-1.418638
C	-3.273336	0.560016	-0.192531
C	-1.896061	0.330556	-0.168012
C	-2.188632	-1.962544	0.456708
C	3.615421	0.442629	0.578266
C	-4.081921	-0.531294	0.129139
C	-3.557427	-1.772350	0.454594
C	-3.806513	1.913502	-0.540256
C	3.690549	0.875336	1.904516
C	4.725497	0.599981	-0.251927
C	4.849249	1.450101	2.395026
C	5.881630	1.178515	0.255856
C	5.957151	1.605790	1.572383
H	0.124553	-0.738484	-1.863900
H	1.281946	-3.309310	-0.665942
H	1.213669	-2.886896	-2.383127
H	-0.275390	-3.166363	-1.497058
H	1.690243	-0.165249	0.896783
H	-1.771941	-2.926412	0.717326
H	-4.214696	-2.593635	0.703829
H	-3.446125	2.236561	-1.517329
H	-3.483996	2.660184	0.186716
H	-4.891718	1.931662	-0.568978
H	2.834235	0.756233	2.558489
H	4.703359	0.280214	-1.280650
H	4.883826	1.775822	3.426553
H	6.735878	1.293530	-0.399002
H	6.865147	2.054049	1.953299

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	1.728394
Cl2	C14	1.734689
O3	C7	1.356151
O3	C6	1.429350
O4	C8	1.218546
N5	C13	1.398953
N5	H26	1.010025
N5	C8	1.346317
C6	C9	1.517754
C6	H22	1.095408
C6	C8	1.524978
C7	C12	1.384835
C7	C11	1.392208
C9	H23	1.090471
C9	H24	1.088762
C9	H25	1.090467
C10	C14	1.395793
C10	C11	1.396474
C10	C16	1.495699
C12	H27	1.081940
C12	C15	1.381947
C13	C18	1.395080
C13	C17	1.397075
C14	C15	1.386086
C15	H28	1.081032
C16	H29	1.090375
C16	H31	1.085737
C16	H30	1.090889
C17	C19	1.383308
C17	H32	1.084039
C18	C20	1.388952
C18	H33	1.077503
C19	H34	1.082284
C19	C21	1.388678
C20	C21	1.386186
C20	H35	1.082500
C21	H36	1.081892

Solvation input


CPCM Dielectric	-0.02141173Eh
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	-1744.46366845	Eh
Nuclear Repulsion	1863.29340009	Eh
Electronic Energy	-3607.75706853	Eh
One Electron Energy	-6094.52956175	Eh
Two Electron Energy	2486.77249322	Eh
Potential Energy	-3484.00817769	Eh
Kinetic Energy	1739.54450924	Eh
Virial Ratio	2.00282784
Dispersion correction	-0.017306121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.43430	-21.42747	-0.99317
y	-4.36788	3.97394	-0.39394
z	0.69591	0.43396	1.12987
μ [Debye]			3.95262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.46366845	Eh
Final Single Point Energy	-1744.48097457
CPCM Dielectric	-0.02141173	Eh
Nuclear Repulsion	1863.29340009	Eh
Dispersion correction	-0.017306121	Eh

Report data

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