flamprop-m_CONF16_octanol

Title:	flamprop-m_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379406
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_CONF16_octanol
Cl	-3.075100	2.185091	1.934282
F	-3.363999	2.534858	-0.933665
O	2.467679	-2.026502	0.304819
O	4.730686	0.410133	0.353387
O	3.287318	0.463666	-1.349823
N	1.241248	-0.151197	0.458441
C	2.446490	0.539141	0.912183
C	0.072553	0.566903	0.090616
C	1.388002	-1.471105	0.168733
C	2.222984	2.012216	1.231256
C	0.206885	-2.226013	-0.341895
C	3.514974	0.442050	-0.167040
C	-0.806173	0.988939	1.079331
C	-0.203505	0.829687	-1.244173
C	-1.963185	1.661447	0.729650
C	-1.368597	1.492000	-1.595939
C	0.364295	-2.942312	-1.524954
C	-0.998845	-2.293618	0.350249
C	-2.238550	1.900984	-0.607357
C	-0.686338	-3.693459	-2.029073
C	-2.040903	-3.061608	-0.147537
C	-1.889958	-3.755727	-1.340531
H	2.811486	0.045378	1.814867
H	3.164876	2.448441	1.563363
H	1.875313	2.578365	0.367898
H	1.507881	2.135785	2.042892
H	-0.598874	0.773544	2.119052
H	0.484270	0.510357	-2.014991
H	-1.600057	1.692960	-2.633806
H	1.303491	-2.901949	-2.062382
H	-1.125921	-1.766426	1.286460
H	-0.561934	-4.234434	-2.958136
H	-2.972503	-3.118492	0.400283
H	-2.708379	-4.346641	-1.731349
H	5.399444	0.415597	-0.349349

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	1.720958
F2	C19	1.332257
O3	C9	1.221756
O4	H35	0.970106
O4	C12	1.322807
O5	C12	1.204687
N6	C8	1.420145
N6	C9	1.359274
N6	C7	1.461183
C7	C10	1.523717
C7	C12	1.521778
C7	H23	1.091725
C8	C13	1.388464
C8	C14	1.388137
C9	C11	1.491866
C10	H24	1.089838
C10	H26	1.088758
C10	H25	1.089397
C11	C17	1.391938
C11	C18	1.391912
C13	H27	1.081845
C13	C15	1.383192
C14	C16	1.385582
C14	H28	1.081280
C15	C19	1.385926
C16	C19	1.378906
C16	H29	1.082186
C17	H30	1.082842
C17	C20	1.386430
C18	C21	1.386897
C18	H31	1.081929
C20	H32	1.082261
C20	C22	1.388045
C21	H33	1.082230
C21	C22	1.388460
C22	H34	1.082465

Solvation input


CPCM Dielectric	-0.03516178Eh
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	-1458.15926253	Eh
Nuclear Repulsion	1948.72208877	Eh
Electronic Energy	-3406.88135130	Eh
One Electron Energy	-5871.28804233	Eh
Two Electron Energy	2464.40669103	Eh
Potential Energy	-2911.59168909	Eh
Kinetic Energy	1453.43242656	Eh
Virial Ratio	2.00325219
Dispersion correction	-0.020072385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.09428	-14.28089	-0.18661
y	-10.43203	11.20608	0.77405
z	-3.47349	3.68909	0.21560
μ [Debye]			2.09673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15926253	Eh
Final Single Point Energy	-1458.17933491
CPCM Dielectric	-0.03516178	Eh
Nuclear Repulsion	1948.72208877	Eh
Dispersion correction	-0.020072385	Eh

Report data

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