lactofen_CONF162_octanol

Title:	lactofen_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363292
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF162_octanol
Cl	-1.237852	3.926345	-1.996651
F	-5.731488	1.841515	-0.392503
F	-5.186154	0.209252	0.897392
F	-5.510240	2.164515	1.722176
O	2.185517	-2.194631	0.530001
O	0.414883	2.960445	0.159678
O	0.417442	-4.931637	-0.857310
O	2.406811	-1.787600	-1.662212
O	-0.236610	-2.829992	-0.433567
O	4.889708	-1.364073	-0.008785
O	6.018267	0.364697	0.529444
N	4.980631	-0.183373	0.247379
C	2.558886	0.011168	-0.115177
C	1.941196	-3.576188	0.277810
C	1.479093	2.130233	0.183425
C	3.771360	0.607134	0.214127
C	1.405931	0.778310	-0.133179
C	2.696863	2.721692	0.503865
C	2.412150	-1.423866	-0.519001
C	-0.864729	2.512585	0.262084
C	3.843296	1.960236	0.516698
C	-3.542281	1.839470	0.488864
C	1.971358	-4.293740	1.614200
C	-1.779632	2.952494	-0.685790
C	-1.289550	1.717598	1.316975
C	0.579823	-3.713562	-0.384117
C	-3.121742	2.628986	-0.569557
C	-2.624786	1.379162	1.427946
C	-4.993004	1.513895	0.670440
C	-0.852396	-5.282924	-1.440807
C	-1.897779	-5.581893	-0.392683
H	2.714839	-3.983989	-0.378722
H	0.464128	0.316284	-0.402875
H	2.740096	3.776339	0.740642
H	4.785681	2.424082	0.769675
H	1.191982	-3.930920	2.284691
H	2.940166	-4.151075	2.092099
H	1.829152	-5.362961	1.467028
H	-0.581349	1.377920	2.062121
H	-3.816036	2.996557	-1.312496
H	-2.939722	0.766055	2.262438
H	-0.638422	-6.169831	-2.034466
H	-1.178213	-4.494875	-2.121357
H	-1.563349	-6.362157	0.291731
H	-2.800496	-5.941180	-0.888324
H	-2.169380	-4.701397	0.188563

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	C24	1.720543
F2	C29	1.335118
F3	C29	1.338248
F4	C29	1.340518
O5	C14	1.425480
O5	C19	1.321305
O6	C20	1.359585
O6	C15	1.349948
O7	C26	1.316809
O7	C30	1.440958
O8	C19	1.199693
O9	C26	1.204037
O10	N12	1.211586
O11	N12	1.206909
N12	C16	1.445110
C13	C16	1.390579
C13	C17	1.384968
C13	C19	1.497975
C14	C23	1.517145
C14	C26	1.519985
C14	H32	1.093554
C15	C18	1.391211
C15	C17	1.390427
C16	C21	1.388384
C17	H33	1.083142
C18	H34	1.081764
C18	C21	1.376332
C20	C25	1.387542
C20	C24	1.388896
C21	H35	1.080389
C22	C28	1.391242
C22	C29	1.497854
C22	C27	1.385801
C23	H37	1.089647
C23	H36	1.090240
C23	H38	1.088630
C24	C27	1.385434
C25	C28	1.381922
C25	H39	1.082669
C27	H40	1.081254
C28	H41	1.082341
C30	C31	1.510222
C30	H42	1.088494
C30	H43	1.091021
C31	H46	1.089444
C31	H44	1.090448
C31	H45	1.090709

Solvation input


CPCM Dielectric	-0.03672777Eh
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	-2074.26587546	Eh
Nuclear Repulsion	3290.69144790	Eh
Electronic Energy	-5364.95732336	Eh
One Electron Energy	-9394.89374606	Eh
Two Electron Energy	4029.93642270	Eh
Potential Energy	-4141.80654674	Eh
Kinetic Energy	2067.54067128	Eh
Virial Ratio	2.00325276
Dispersion correction	-0.023181699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.22690	-19.30727	-1.08038
y	-40.97920	40.54088	-0.43833
z	5.49770	-4.06683	1.43087
μ [Debye]			4.69149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26587546	Eh
Final Single Point Energy	-2074.28905716
CPCM Dielectric	-0.03672777	Eh
Nuclear Repulsion	3290.6914479	Eh
Dispersion correction	-0.023181699	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License