lactofen_CONF150_octanol

Title:	lactofen_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363301
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_CONF150_octanol
Cl	-1.173104	4.002192	-1.847813
F	-5.755783	2.190030	-0.092428
F	-5.119219	0.144101	-0.259835
F	-5.375038	1.035017	1.680420
O	2.342125	-2.183077	0.587872
O	0.424123	2.955250	0.324287
O	0.203020	-4.880170	-0.230987
O	2.054995	-1.823862	-1.606975
O	-0.252312	-2.738876	0.252519
O	4.868417	-1.335482	-0.412333
O	6.007329	0.276392	0.399459
N	4.966583	-0.212605	0.032512
C	2.529784	0.005735	-0.159154
C	2.005492	-3.559891	0.442806
C	1.485776	2.124890	0.247806
C	3.763565	0.582241	0.118033
C	1.386697	0.784452	-0.107062
C	2.724216	2.697110	0.522309
C	2.319823	-1.435721	-0.503033
C	-0.851985	2.482514	0.350874
C	3.863058	1.926646	0.451285
C	-3.509129	1.711220	0.419410
C	2.344659	-4.249272	1.750829
C	-1.737862	2.943885	-0.615051
C	-1.295272	1.621514	1.342832
C	0.519102	-3.656338	0.135630
C	-3.069646	2.569465	-0.577747
C	-2.620483	1.228262	1.372622
C	-4.940757	1.273653	0.438753
C	-1.173003	-5.183645	-0.532566
C	-1.544971	-4.771588	-1.936344
H	2.578633	-4.009483	-0.372938
H	0.429409	0.333002	-0.334776
H	2.790373	3.744542	0.784749
H	4.823053	2.378627	0.655275
H	3.406144	-4.133508	1.968212
H	2.136488	-5.315280	1.677346
H	1.769313	-3.841300	2.582350
H	-0.608029	1.264738	2.099867
H	-3.744343	2.948505	-1.333876
H	-2.944653	0.553865	2.153709
H	-1.828223	-4.723209	0.208469
H	-1.243122	-6.263861	-0.415726
H	-1.506973	-3.691496	-2.075915
H	-2.566473	-5.096209	-2.139976
H	-0.894035	-5.241592	-2.674185

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	1.720078
F2	C29	1.336476
F3	C29	1.340060
F4	C29	1.336893
O5	C14	1.424775
O5	C19	1.322540
O6	C15	1.349983
O6	C20	1.361116
O7	C30	1.441002
O7	C26	1.316085
O8	C19	1.199781
O9	C26	1.204358
O10	N12	1.211766
O11	N12	1.207030
N12	C16	1.444419
C13	C16	1.389751
C13	C17	1.384110
C13	C19	1.496707
C14	C23	1.516972
C14	C26	1.520860
C14	H32	1.093646
C15	C17	1.390152
C15	C18	1.391589
C16	C21	1.388661
C17	H33	1.082618
C18	C21	1.376815
C18	H34	1.081834
C20	C25	1.386292
C20	C24	1.389479
C21	H35	1.080504
C22	C28	1.389803
C22	C29	1.497130
C22	C27	1.387102
C23	H36	1.089682
C23	H38	1.090363
C23	H37	1.088627
C24	C27	1.383919
C25	C28	1.382649
C25	H39	1.082910
C27	H40	1.081951
C28	H41	1.081663
C30	H43	1.088777
C30	C31	1.509551
C30	H42	1.091076
C31	H44	1.089735
C31	H45	1.091014
C31	H46	1.090427

Solvation input


CPCM Dielectric	-0.03601245Eh
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	-2074.26575295	Eh
Nuclear Repulsion	3316.02666601	Eh
Electronic Energy	-5390.29241896	Eh
One Electron Energy	-9445.65590271	Eh
Two Electron Energy	4055.36348375	Eh
Potential Energy	-4141.81609046	Eh
Kinetic Energy	2067.55033751	Eh
Virial Ratio	2.00324801
Dispersion correction	-0.023435429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.35618	-20.34887	-0.99269
y	-37.91870	37.55666	-0.36204
z	4.06832	-2.55615	1.51217
μ [Debye]			4.68902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26575295	Eh
Final Single Point Energy	-2074.28918838
CPCM Dielectric	-0.03601245	Eh
Nuclear Repulsion	3316.02666601	Eh
Dispersion correction	-0.023435429	Eh

Report data

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