lactofen_CONF257_water

Title:	lactofen_CONF257_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363086
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_CONF257_water
Cl	-1.943036	1.001149	2.066430
F	-4.562024	5.545798	1.514300
F	-4.924828	5.849001	-0.583242
F	-6.122691	4.451003	0.523400
O	2.507111	-2.681609	0.491162
O	-1.455512	0.611518	-0.814000
O	2.658602	-6.049623	-0.600851
O	2.912619	-2.430361	-1.700538
O	0.965766	-4.585174	-0.629473
O	4.544684	-0.652678	0.028292
O	4.623540	1.468484	0.237412
N	4.019133	0.440194	0.049298
C	1.890547	-0.660658	-0.478227
C	3.028687	-4.009711	0.476068
C	-0.121893	0.640917	-0.583400
C	2.595435	0.501839	-0.172672
C	0.528662	-0.586190	-0.681903
C	0.584519	1.800198	-0.285626
C	2.527205	-2.005575	-0.644449
C	-2.229931	1.700891	-0.518730
C	1.947678	1.723822	-0.081257
C	-3.912080	3.818577	0.055212
C	3.108957	-4.474507	1.917804
C	-2.565124	1.987051	0.800376
C	-2.731700	2.476946	-1.545848
C	2.091431	-4.894834	-0.327573
C	-3.405600	3.045178	1.092285
C	-3.580709	3.533594	-1.261585
C	-4.875611	4.920601	0.375384
C	1.877604	-7.045885	-1.294106
C	2.737705	-8.270904	-1.459436
H	4.023964	-4.017641	0.024553
H	-0.040958	-1.477351	-0.915433
H	0.095253	2.762450	-0.216532
H	2.495710	2.625636	0.150270
H	2.125981	-4.493434	2.387589
H	3.758684	-3.811809	2.487487
H	3.533066	-5.475384	1.963689
H	-2.465539	2.246228	-2.568426
H	-3.658980	3.250924	2.123664
H	-3.970072	4.124035	-2.078666
H	1.568866	-6.648942	-2.262140
H	0.981748	-7.270300	-0.713281
H	2.169552	-9.029833	-1.996470
H	3.030067	-8.692431	-0.497908
H	3.636717	-8.057994	-2.037674

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	1.721014
F2	C29	1.336539
F3	C29	1.335407
F4	C29	1.340761
O5	C19	1.321756
O5	C14	1.426928
O6	C15	1.353728
O6	C20	1.368811
O7	C30	1.443294
O7	C26	1.315257
O8	C19	1.201795
O9	C26	1.205883
O10	N12	1.212854
O11	N12	1.207508
N12	C16	1.442216
C13	C19	1.497252
C13	C16	1.393424
C13	C17	1.379043
C14	C26	1.519122
C14	C23	1.516932
C14	H32	1.092934
C15	C18	1.389827
C15	C17	1.392378
C16	C21	1.386069
C17	H33	1.083130
C18	H34	1.081704
C18	C21	1.380508
C20	C24	1.390785
C20	C25	1.381667
C21	H35	1.080376
C22	C27	1.389312
C22	C29	1.498452
C22	C28	1.387435
C23	H37	1.088969
C23	H38	1.087993
C23	H36	1.089632
C24	C27	1.382477
C25	H39	1.081544
C25	C28	1.384965
C27	H40	1.081793
C28	H41	1.080669
C30	C31	1.505915
C30	H42	1.090859
C30	H43	1.090999
C31	H46	1.089914
C31	H45	1.089815
C31	H44	1.089576

Solvation input


CPCM Dielectric	-0.04543664Eh
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	-2074.25708485	Eh
Nuclear Repulsion	3200.81522030	Eh
Electronic Energy	-5275.07230514	Eh
One Electron Energy	-9215.23852622	Eh
Two Electron Energy	3940.16622108	Eh
Potential Energy	-4141.79314263	Eh
Kinetic Energy	2067.53605778	Eh
Virial Ratio	2.00325074
Dispersion correction	-0.022830515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.20281	-35.52470	-1.32189
y	-57.47456	56.93079	-0.54378
z	-7.93004	8.07749	0.14745
μ [Debye]			3.65244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25708485	Eh
Final Single Point Energy	-2074.27991536
CPCM Dielectric	-0.04543664	Eh
Nuclear Repulsion	3200.8152203	Eh
Dispersion correction	-0.022830515	Eh

Report data

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