flamprop-m_CONF26_octanol

Title:	flamprop-m_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379403
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H13ClFNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flamprop-m_CONF26_octanol
Cl	-1.963081	1.655714	-2.577882
F	-3.051235	2.934923	-0.212623
O	2.324156	-2.217808	0.494624
O	4.528471	1.142744	-0.232098
O	2.840386	0.271571	-1.396391
N	1.359755	-0.204690	0.864348
C	2.675935	0.402029	1.017978
C	0.230375	0.619021	0.593555
C	1.314394	-1.545803	0.610987
C	2.660495	1.692826	1.829004
C	-0.034975	-2.175805	0.512925
C	3.330314	0.590320	-0.344281
C	-0.235595	0.739434	-0.710508
C	-0.424648	1.284015	1.623123
C	-1.352407	1.512748	-0.974443
C	-1.528651	2.076458	1.355931
C	-0.972030	-2.049629	1.534670
C	-0.321546	-2.969137	-0.593520
C	-1.985002	2.183070	0.058557
C	-2.191205	-2.703315	1.441440
C	-1.551363	-3.602198	-0.694302
C	-2.487415	-3.470450	0.322516
H	3.297928	-0.313857	1.561426
H	2.136148	2.505945	1.329133
H	2.195078	1.518311	2.797569
H	3.681466	2.016989	2.020497
H	0.261187	0.222852	-1.519401
H	-0.087255	1.172389	2.644044
H	-2.042267	2.597795	2.153115
H	-0.748836	-1.457325	2.412676
H	0.408025	-3.078489	-1.386342
H	-2.911997	-2.610565	2.243462
H	-1.777241	-4.202629	-1.565913
H	-3.444571	-3.970141	0.246451
H	4.935276	1.241966	-1.107237

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	1.721737
F2	C19	1.332544
O3	C9	1.218503
O4	H35	0.970156
O4	C12	1.324137
O5	C12	1.203564
N6	C7	1.457409
N6	C9	1.365589
N6	C8	1.423843
C7	C12	1.522963
C7	C10	1.524519
C7	H23	1.093025
C8	C14	1.389706
C8	C13	1.390039
C9	C11	1.492419
C10	H24	1.089024
C10	H26	1.088179
C10	H25	1.088663
C11	C17	1.392105
C11	C18	1.391301
C13	C15	1.383815
C13	H27	1.080721
C14	H28	1.081006
C14	C16	1.384984
C15	C19	1.384412
C16	C19	1.379421
C16	H29	1.082172
C17	H30	1.082374
C17	C20	1.386501
C18	C21	1.386857
C18	H31	1.082958
C20	C22	1.388606
C20	H32	1.082304
C21	C22	1.388333
C21	H33	1.082240
C22	H34	1.082416

Solvation input


CPCM Dielectric	-0.03584269Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.15855756	Eh
Nuclear Repulsion	1961.49092064	Eh
Electronic Energy	-3419.64947819	Eh
One Electron Energy	-5897.10764218	Eh
Two Electron Energy	2477.45816399	Eh
Potential Energy	-2911.58539288	Eh
Kinetic Energy	1453.42683532	Eh
Virial Ratio	2.00325556
Dispersion correction	-0.020004431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.59261	-10.65565	-0.06304
y	-9.20532	10.48363	1.27831
z	14.69530	-12.99954	1.69575
μ [Debye]			5.40013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15855756	Eh
Final Single Point Energy	-1458.17856199
CPCM Dielectric	-0.03584269	Eh
Nuclear Repulsion	1961.49092064	Eh
Dispersion correction	-0.020004431	Eh

Report data

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