lactofen_CONF84_water

Title:	lactofen_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363035
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_CONF84_water
Cl	-0.334730	2.748119	-2.200024
F	-5.613756	0.953877	0.677959
F	-5.734123	2.691767	-0.579511
F	-5.159984	0.801739	-1.419967
O	2.266492	-2.003949	0.880848
O	0.309975	3.072540	0.668762
O	0.291086	-4.827016	0.067252
O	1.958074	-1.743965	-1.325398
O	-0.303260	-2.718685	0.547938
O	4.741793	-1.176853	-0.352300
O	5.927424	0.582414	-0.127350
N	4.861926	0.014026	-0.155817
C	2.421239	0.155351	0.031732
C	1.994913	-3.401484	0.788299
C	1.379317	2.269769	0.457269
C	3.661152	0.783026	0.062213
C	1.273814	0.901675	0.234308
C	2.623136	2.892052	0.496508
C	2.224010	-1.303236	-0.239219
C	-0.960281	2.629615	0.419221
C	3.763724	2.147809	0.298653
C	-3.585586	1.901451	-0.061782
C	2.316634	-4.013753	2.138760
C	-1.410173	2.465327	-0.886980
C	-1.821710	2.420837	1.480197
C	0.525874	-3.588848	0.447103
C	-2.720880	2.098386	-1.131095
C	-3.139070	2.064932	1.242504
C	-5.022316	1.580631	-0.342333
C	-1.070807	-5.225291	-0.195581
C	-1.822585	-5.533566	1.076940
H	2.618275	-3.857338	0.014766
H	0.310746	0.405786	0.224995
H	2.691709	3.956381	0.675446
H	4.726247	2.637422	0.323481
H	1.692111	-3.596205	2.928197
H	3.362604	-3.839595	2.386988
H	2.158683	-5.089886	2.106294
H	-1.463316	2.553380	2.492254
H	-3.052518	1.980114	-2.154018
H	-3.799744	1.918389	2.085392
H	-0.975352	-6.115499	-0.813528
H	-1.573167	-4.458837	-0.786403
H	-1.318587	-6.305004	1.658948
H	-2.813159	-5.907503	0.817149
H	-1.955860	-4.653273	1.704428

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	1.720649
F2	C29	1.335521
F3	C29	1.340726
F4	C29	1.336757
O5	C14	1.426683
O5	C19	1.321875
O6	C15	1.353759
O6	C20	1.368212
O7	C30	1.443072
O7	C26	1.316234
O8	C19	1.201977
O9	C26	1.206157
O10	N12	1.212943
O11	N12	1.207957
N12	C16	1.442483
C13	C16	1.390068
C13	C17	1.383698
C13	C19	1.496593
C14	C23	1.517275
C14	C26	1.519735
C14	H32	1.093040
C15	C18	1.391352
C15	C17	1.390152
C16	C21	1.388905
C17	H33	1.083279
C18	C21	1.376221
C18	H34	1.081442
C20	C25	1.382504
C20	C24	1.391242
C21	H35	1.080180
C22	C29	1.498608
C22	C28	1.388260
C22	C27	1.389219
C23	H37	1.089037
C23	H36	1.089764
C23	H38	1.088147
C24	C27	1.382820
C25	H39	1.081792
C25	C28	1.385137
C27	H40	1.081824
C28	H41	1.080937
C30	H42	1.087860
C30	H43	1.090361
C30	C31	1.509806
C31	H46	1.089229
C31	H44	1.089892
C31	H45	1.090210

Solvation input


CPCM Dielectric	-0.04383649Eh
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	-2074.25584494	Eh
Nuclear Repulsion	3331.98406504	Eh
Electronic Energy	-5406.23990999	Eh
One Electron Energy	-9478.09750957	Eh
Two Electron Energy	4071.85759959	Eh
Potential Energy	-4141.78205173	Eh
Kinetic Energy	2067.52620678	Eh
Virial Ratio	2.00325492
Dispersion correction	-0.023787224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.70077	-17.97264	-1.27187
y	-36.98710	36.93661	-0.05049
z	17.21678	-15.13817	2.07861
μ [Debye]			6.19532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25584494	Eh
Final Single Point Energy	-2074.27963217
CPCM Dielectric	-0.04383649	Eh
Nuclear Repulsion	3331.98406504	Eh
Dispersion correction	-0.023787224	Eh

Report data

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