lactofen_CONF139_octanol

Title:	lactofen_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363309
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_CONF139_octanol
Cl	-0.544623	1.927439	2.342018
F	-5.507378	0.855811	1.213128
F	-5.921827	2.031995	-0.538174
F	-5.297929	-0.012064	-0.744686
O	2.305405	-2.000059	0.474104
O	0.193630	2.979029	-0.318842
O	-0.054766	-2.852680	-0.202093
O	2.322763	-1.838364	-1.760307
O	0.639806	-4.935188	-0.636373
O	4.897315	-1.096026	-0.384528
O	5.950516	0.733259	-0.074354
N	4.932575	0.106352	-0.237822
C	2.486469	0.133345	-0.441334
C	2.161108	-3.419378	0.402489
C	1.306494	2.214211	-0.300135
C	3.679500	0.823521	-0.261398
C	1.291988	0.833960	-0.460840
C	2.504575	2.900615	-0.129401
C	2.399359	-1.344841	-0.668941
C	-1.053189	2.430702	-0.254801
C	3.690718	2.204249	-0.109906
C	-3.670628	1.551339	-0.092922
C	2.257243	-3.952789	1.819055
C	-1.552564	1.944014	0.947202
C	-1.856654	2.448845	-1.382576
C	0.835819	-3.820341	-0.223345
C	-2.863054	1.503900	1.033047
C	-3.166323	2.013888	-1.303055
C	-5.098936	1.105236	-0.032309
C	-1.353931	-3.105903	-0.769042
C	-2.133341	-1.816727	-0.724841
H	2.961004	-3.845918	-0.208458
H	0.361698	0.297425	-0.605532
H	2.500235	3.975753	-0.010004
H	4.618838	2.740346	0.025929
H	3.222367	-3.693691	2.253232
H	2.177656	-5.038597	1.809747
H	1.466718	-3.553921	2.455016
H	-1.457703	2.826110	-2.314958
H	-3.234941	1.141614	1.981533
H	-3.783676	2.047215	-2.191177
H	-1.852212	-3.887158	-0.191781
H	-1.240175	-3.460319	-1.795183
H	-1.662536	-1.040368	-1.329457
H	-2.247658	-1.449133	0.295160
H	-3.129708	-1.993319	-1.129499

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	1.720968
F2	C29	1.334223
F3	C29	1.338630
F4	C29	1.339940
O5	C14	1.428432
O5	C19	1.320867
O6	C20	1.363569
O6	C15	1.350468
O7	C30	1.439925
O7	C26	1.315280
O8	C19	1.200213
O9	C26	1.204947
O10	N12	1.211808
O11	N12	1.206623
N12	C16	1.443982
C13	C16	1.389979
C13	C17	1.384928
C13	C19	1.498141
C14	C23	1.516716
C14	C26	1.519484
C14	H32	1.093173
C15	C18	1.391294
C15	C17	1.389651
C16	C21	1.389059
C17	H33	1.083626
C18	H34	1.081756
C18	C21	1.375587
C20	C24	1.389623
C20	C25	1.384833
C21	H35	1.080397
C22	C27	1.386446
C22	C28	1.390215
C22	C29	1.497580
C23	H36	1.089544
C23	H38	1.090171
C23	H37	1.088761
C24	C27	1.385083
C25	C28	1.382297
C25	H39	1.082048
C27	H40	1.081285
C28	H41	1.082126
C30	C31	1.507119
C30	H43	1.091566
C30	H42	1.091730
C31	H45	1.090227
C31	H44	1.090849
C31	H46	1.089807

Solvation input


CPCM Dielectric	-0.03846365Eh
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	-2074.26580780	Eh
Nuclear Repulsion	3426.33850971	Eh
Electronic Energy	-5500.60431752	Eh
One Electron Energy	-9664.66451296	Eh
Two Electron Energy	4164.06019544	Eh
Potential Energy	-4141.81684472	Eh
Kinetic Energy	2067.55103692	Eh
Virial Ratio	2.00324769
Dispersion correction	-0.027362587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.51406	-17.50916	-1.99510
y	-19.85401	22.14068	2.28666
z	-3.92160	4.54987	0.62827
μ [Debye]			7.87710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2658078	Eh
Final Single Point Energy	-2074.29317039
CPCM Dielectric	-0.03846365	Eh
Nuclear Repulsion	3426.33850971	Eh
Dispersion correction	-0.027362587	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License