lactofen_CONF14_water

Title:	lactofen_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363133
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_CONF14_water
Cl	-0.400104	2.479093	2.392571
F	-5.379001	1.294289	1.241119
F	-5.662607	1.636583	-0.862594
F	-4.787991	-0.203029	-0.181842
O	1.958757	-1.783384	0.638162
O	0.375910	3.252979	-0.334161
O	-0.206265	-4.453077	-0.217157
O	2.180994	-1.794324	-1.594597
O	-0.553328	-2.238919	-0.154907
O	4.740159	-1.177565	-0.193202
O	5.966538	0.565993	-0.300246
N	4.887428	0.024227	-0.265926
C	2.450520	0.241745	-0.391081
C	1.530175	-3.144764	0.643806
C	1.439906	2.414708	-0.329085
C	3.700198	0.842650	-0.307812
C	1.314848	1.032247	-0.402515
C	2.694589	3.012559	-0.255532
C	2.223804	-1.231391	-0.533476
C	-0.887543	2.730067	-0.242443
C	3.823940	2.225112	-0.246025
C	-3.454595	1.723276	-0.049632
C	1.510489	-3.604203	2.089335
C	-1.389524	2.333499	0.991788
C	-1.670617	2.627472	-1.377143
C	0.140291	-3.208111	0.030846
C	-2.672884	1.826547	1.093850
C	-2.957759	2.126263	-1.282346
C	-4.823147	1.118568	0.039419
C	-1.522495	-4.712934	-0.752180
C	-1.583509	-4.483025	-2.243279
H	2.219728	-3.763479	0.064009
H	0.343673	0.559227	-0.476526
H	2.780358	4.089157	-0.198829
H	4.795321	2.692907	-0.177239
H	0.807069	-3.022820	2.685069
H	2.504241	-3.508141	2.524541
H	1.224879	-4.652774	2.143778
H	-1.272648	2.941496	-2.332788
H	-3.044235	1.518260	2.061894
H	-3.556118	2.050384	-2.179664
H	-2.263054	-4.113996	-0.220770
H	-1.705798	-5.759075	-0.515498
H	-1.428621	-3.438521	-2.511658
H	-2.572379	-4.772557	-2.600421
H	-0.848512	-5.092329	-2.769607

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	1.721146
F2	C29	1.335640
F3	C29	1.336660
F4	C29	1.340452
O5	C14	1.427260
O5	C19	1.321999
O6	C15	1.354552
O6	C20	1.370461
O7	C26	1.315883
O7	C30	1.444381
O8	C19	1.201958
O9	C26	1.206211
O10	N12	1.212964
O11	N12	1.207960
N12	C16	1.442597
C13	C17	1.383754
C13	C16	1.389142
C13	C19	1.497266
C14	C26	1.520365
C14	C23	1.516913
C14	H32	1.092912
C15	C17	1.390047
C15	C18	1.391785
C16	C21	1.389363
C17	H33	1.082777
C18	C21	1.376807
C18	H34	1.081497
C20	C24	1.390172
C20	C25	1.382489
C21	H35	1.080345
C22	C27	1.388988
C22	C28	1.388823
C22	C29	1.498845
C23	H37	1.089117
C23	H36	1.089819
C23	H38	1.088135
C24	C27	1.383629
C25	C28	1.384533
C25	H39	1.081780
C27	H40	1.081689
C28	H41	1.081189
C30	H43	1.088131
C30	C31	1.509953
C30	H42	1.090665
C31	H45	1.090524
C31	H44	1.089498
C31	H46	1.090180

Solvation input


CPCM Dielectric	-0.04277319Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25595481	Eh
Nuclear Repulsion	3385.68270461	Eh
Electronic Energy	-5459.93865942	Eh
One Electron Energy	-9585.56067266	Eh
Two Electron Energy	4125.62201325	Eh
Potential Energy	-4141.77040088	Eh
Kinetic Energy	2067.51444606	Eh
Virial Ratio	2.00326068
Dispersion correction	-0.024300646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.96044	-15.66683	-1.70638
y	-29.61128	29.96891	0.35763
z	-7.72799	8.02471	0.29672
μ [Debye]			4.49524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25595481	Eh
Final Single Point Energy	-2074.28025546
CPCM Dielectric	-0.04277319	Eh
Nuclear Repulsion	3385.68270461	Eh
Dispersion correction	-0.024300646	Eh

Report data

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