lactofen_CONF182_octanol

Title:	lactofen_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363284
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_CONF182_octanol
Cl	-2.015789	1.468111	-2.483060
F	-4.227956	5.943772	0.562116
F	-5.510792	5.037598	-0.905485
F	-5.851422	4.679042	1.184828
O	2.916065	-2.558220	1.049873
O	-1.462152	0.367447	0.184107
O	2.881726	-6.011896	0.311264
O	2.732974	-2.660270	-1.179510
O	1.185115	-4.601022	0.707823
O	4.646652	-0.563594	-0.140190
O	4.633507	1.570435	-0.147664
N	4.071712	0.502953	-0.111832
C	1.950638	-0.732793	-0.026776
C	3.449903	-3.880627	1.085764
C	-0.118751	0.476180	0.109749
C	2.630437	0.483248	-0.032731
C	0.572822	-0.730188	0.042527
C	0.562138	1.687742	0.108518
C	2.609500	-2.072756	-0.140194
C	-2.249265	1.482015	0.196894
C	1.940968	1.683745	0.033787
C	-3.980353	3.637227	0.218382
C	3.894084	-4.149922	2.510504
C	-2.625812	2.084389	-0.997274
C	-2.723064	1.970288	1.401580
C	2.361124	-4.855444	0.665483
C	-3.495650	3.162301	-0.992145
C	-3.590722	3.046864	1.414517
C	-4.896772	4.822192	0.259217
C	1.998521	-7.074673	-0.096964
C	1.551931	-6.916126	-1.530860
H	4.303508	-3.961274	0.407808
H	0.021748	-1.662866	0.046615
H	0.042182	2.634392	0.168233
H	2.470157	2.625738	0.031518
H	4.659774	-3.433172	2.805230
H	4.327113	-5.146345	2.583768
H	3.061593	-4.083080	3.210971
H	-2.421911	1.495943	2.326408
H	-3.783855	3.611568	-1.933088
H	-3.955699	3.413373	2.364477
H	1.149287	-7.138175	0.584966
H	2.592149	-7.979175	0.023669
H	0.967653	-7.791674	-1.816833
H	2.404079	-6.851153	-2.207941
H	0.924214	-6.037403	-1.676288

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	1.720316
F2	C29	1.340524
F3	C29	1.334148
F4	C29	1.337387
O5	C19	1.321331
O5	C14	1.426545
O6	C15	1.349844
O6	C20	1.364541
O7	C30	1.440901
O7	C26	1.316768
O8	C19	1.200248
O9	C26	1.203960
O10	N12	1.211975
O11	N12	1.206820
N12	C16	1.443578
C13	C16	1.393168
C13	C19	1.497486
C13	C17	1.379560
C14	H32	1.093055
C14	C23	1.516476
C14	C26	1.520639
C15	C18	1.389782
C15	C17	1.392162
C16	C21	1.385996
C17	H33	1.083322
C18	H34	1.081696
C18	C21	1.380859
C20	C25	1.383533
C20	C24	1.389489
C21	H35	1.080461
C22	C28	1.389633
C22	C29	1.498544
C22	C27	1.387756
C23	H36	1.089438
C23	H37	1.088917
C23	H38	1.090029
C24	C27	1.385113
C25	C28	1.382756
C25	H39	1.082129
C27	H40	1.081793
C28	H41	1.081647
C30	C31	1.510178
C30	H43	1.088609
C30	H42	1.090990
C31	H45	1.090329
C31	H46	1.089648
C31	H44	1.090755

Solvation input


CPCM Dielectric	-0.03704560Eh
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	-2074.26641601	Eh
Nuclear Repulsion	3207.84840471	Eh
Electronic Energy	-5282.11482071	Eh
One Electron Energy	-9229.25206159	Eh
Two Electron Energy	3947.13724088	Eh
Potential Energy	-4141.81707196	Eh
Kinetic Energy	2067.55065596	Eh
Virial Ratio	2.00324817
Dispersion correction	-0.023186414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.48674	-34.62884	-1.14210
y	-54.81033	54.17698	-0.63335
z	9.12691	-7.55659	1.57031
μ [Debye]			5.19138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26641601	Eh
Final Single Point Energy	-2074.28960242
CPCM Dielectric	-0.0370456	Eh
Nuclear Repulsion	3207.84840471	Eh
Dispersion correction	-0.023186414	Eh

Report data

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