lactofen_CONF209_octanol

Title:	lactofen_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363271
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_CONF209_octanol
Cl	-2.010291	1.099116	2.291406
F	-5.403692	4.973138	1.346998
F	-3.962497	6.078627	0.199094
F	-5.628127	5.146762	-0.787128
O	2.600874	-2.717532	0.507475
O	-1.520458	0.419767	-0.527605
O	2.947727	-5.936761	-0.903841
O	3.002527	-2.350440	-1.665737
O	1.133425	-4.630968	-0.725621
O	4.562526	-0.542107	0.089906
O	4.558895	1.591800	0.120919
N	3.996114	0.527709	0.033731
C	1.899025	-0.683202	-0.379038
C	3.164358	-4.024711	0.416655
C	-0.179207	0.515799	-0.390100
C	2.562619	0.517382	-0.137812
C	0.524375	-0.680309	-0.499958
C	0.487932	1.714125	-0.164467
C	2.595075	-1.990660	-0.595698
C	-2.294944	1.529680	-0.350201
C	1.862176	1.708155	-0.035926
C	-3.913837	3.742542	0.001086
C	3.203670	-4.595416	1.821319
C	-2.621271	1.957471	0.931288
C	-2.783891	2.205000	-1.453505
C	2.285592	-4.879977	-0.481488
C	-3.428860	3.066054	1.111903
C	-3.596361	3.311920	-1.280558
C	-4.733199	4.982111	0.191176
C	2.256879	-6.918225	-1.700701
C	1.469754	-7.882970	-0.846918
H	4.176053	-3.969118	0.006386
H	-0.011717	-1.603389	-0.685730
H	-0.040263	2.654614	-0.086447
H	2.376605	2.639688	0.151423
H	3.649439	-5.588750	1.807188
H	2.204642	-4.671934	2.250781
H	3.816083	-3.965247	2.465501
H	-2.527885	1.860556	-2.446918
H	-3.667324	3.386539	2.117014
H	-3.966958	3.829739	-2.154622
H	3.049671	-7.435994	-2.237815
H	1.623142	-6.421590	-2.436673
H	0.646324	-7.397229	-0.323941
H	2.108002	-8.375269	-0.112649
H	1.044543	-8.656047	-1.488352

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	1.720462
F2	C29	1.336251
F3	C29	1.340295
F4	C29	1.336071
O5	C19	1.321123
O5	C14	1.426352
O6	C15	1.351697
O6	C20	1.364994
O7	C26	1.316661
O7	C30	1.440669
O8	C19	1.200184
O9	C26	1.203784
O10	N12	1.211810
O11	N12	1.206903
N12	C16	1.443760
C13	C16	1.392820
C13	C19	1.496955
C13	C17	1.379961
C14	C23	1.516684
C14	H32	1.093132
C14	C26	1.519990
C15	C17	1.392038
C15	C18	1.389953
C16	C21	1.385259
C17	H33	1.083505
C18	H34	1.081479
C18	C21	1.380255
C20	C24	1.389859
C20	C25	1.382898
C21	H35	1.080505
C22	C27	1.388075
C22	C29	1.498005
C22	C28	1.388826
C23	H38	1.089556
C23	H36	1.088863
C23	H37	1.090114
C24	C27	1.383394
C25	C28	1.383940
C25	H39	1.082151
C27	H40	1.081584
C28	H41	1.081419
C30	C31	1.509717
C30	H43	1.090836
C30	H42	1.088621
C31	H45	1.090353
C31	H46	1.090821
C31	H44	1.089718

Solvation input


CPCM Dielectric	-0.03704596Eh
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	-2074.26618555	Eh
Nuclear Repulsion	3209.05317094	Eh
Electronic Energy	-5283.31935649	Eh
One Electron Energy	-9231.58144168	Eh
Two Electron Energy	3948.26208519	Eh
Potential Energy	-4141.82846648	Eh
Kinetic Energy	2067.56228093	Eh
Virial Ratio	2.00324242
Dispersion correction	-0.023220611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.97456	-32.37951	-1.40494
y	-57.84189	57.03839	-0.80350
z	-6.73991	6.83853	0.09862
μ [Debye]			4.12148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26618555	Eh
Final Single Point Energy	-2074.28940616
CPCM Dielectric	-0.03704596	Eh
Nuclear Repulsion	3209.05317094	Eh
Dispersion correction	-0.023220611	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License