lactofen_CONF47_water

Title:	lactofen_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363054
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_CONF47_water
Cl	-0.286310	2.269922	2.420190
F	-5.367510	1.202996	0.734573
F	-5.089104	0.657236	-1.328188
F	-4.288804	-0.585234	0.234589
O	1.879082	-1.692144	0.455207
O	0.468057	3.351384	-0.211013
O	-0.809817	-3.916250	-0.179724
O	2.208154	-1.632959	-1.767410
O	-0.646142	-1.695418	-0.361564
O	4.764292	-1.137871	-0.280272
O	6.031844	0.579641	-0.255827
N	4.940872	0.062372	-0.285086
C	2.517581	0.336170	-0.461744
C	1.254050	-2.973734	0.404074
C	1.538667	2.518583	-0.268873
C	3.773315	0.908001	-0.312837
C	1.400196	1.148341	-0.448688
C	2.799596	3.091053	-0.137940
C	2.233116	-1.117253	-0.683043
C	-0.774181	2.768293	-0.181346
C	3.915798	2.282324	-0.161765
C	-3.206465	1.457861	-0.163147
C	1.292465	-3.552331	1.805673
C	-1.243629	2.187444	0.993555
C	-1.540040	2.729423	-1.329265
C	-0.170222	-2.771821	-0.095067
C	-2.454220	1.522416	1.004614
C	-2.764310	2.078853	-1.321046
C	-4.490897	0.687090	-0.136517
C	-2.185549	-3.896178	-0.619175
C	-2.721786	-5.299015	-0.509584
H	1.784628	-3.637008	-0.284607
H	0.426709	0.696342	-0.578337
H	2.903789	4.159347	-0.005833
H	4.893108	2.728441	-0.047560
H	2.324797	-3.636257	2.141976
H	0.862236	-4.551210	1.810681
H	0.741011	-2.933265	2.512791
H	-1.169502	3.188625	-2.235819
H	-2.794417	1.052707	1.918675
H	-3.342367	2.048886	-2.233212
H	-2.223390	-3.537463	-1.648982
H	-2.756710	-3.206881	0.004658
H	-3.758855	-5.306175	-0.843803
H	-2.700969	-5.658428	0.519109
H	-2.165796	-5.995958	-1.136353

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	1.720044
F2	C29	1.339182
F3	C29	1.333725
F4	C29	1.340660
O5	C14	1.426798
O5	C19	1.323425
O6	C15	1.357612
O6	C20	1.372600
O7	C26	1.313760
O7	C30	1.444354
O8	C19	1.201011
O9	C26	1.206716
O10	N12	1.213172
O11	N12	1.207743
N12	C16	1.441890
C13	C16	1.387816
C13	C17	1.381427
C13	C19	1.497442
C14	C26	1.522649
C14	C23	1.516816
C14	H32	1.093493
C15	C17	1.388910
C15	C18	1.390974
C16	C21	1.389924
C17	H33	1.081105
C18	C21	1.378592
C18	H34	1.081462
C20	C25	1.380496
C20	C24	1.392178
C21	H35	1.080369
C22	C29	1.498186
C22	C27	1.390577
C22	C28	1.386312
C23	H36	1.088969
C23	H38	1.089661
C23	H37	1.087603
C24	C27	1.381273
C25	H39	1.081668
C25	C28	1.386415
C27	H40	1.082529
C28	H41	1.080322
C30	C31	1.505826
C30	H42	1.091151
C30	H43	1.091111
C31	H45	1.089872
C31	H44	1.089617
C31	H46	1.089814

Solvation input


CPCM Dielectric	-0.04214695Eh
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	-2074.25442467	Eh
Nuclear Repulsion	3441.44042157	Eh
Electronic Energy	-5515.69484624	Eh
One Electron Energy	-9697.06444220	Eh
Two Electron Energy	4181.36959596	Eh
Potential Energy	-4141.78682347	Eh
Kinetic Energy	2067.53239881	Eh
Virial Ratio	2.00325123
Dispersion correction	-0.025405829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.07718	-10.20109	-2.12391
y	-28.07962	28.49304	0.41342
z	-3.09459	3.59500	0.50041
μ [Debye]			5.64503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25442467	Eh
Final Single Point Energy	-2074.2798305
CPCM Dielectric	-0.04214695	Eh
Nuclear Repulsion	3441.44042157	Eh
Dispersion correction	-0.025405829	Eh

Report data

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