lactofen_CONF690_octanol

Title:	lactofen_CONF690_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363170
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_CONF690_octanol
Cl	-3.854267	0.079177	-1.507462
F	-4.148955	5.971818	-0.224309
F	-5.882265	4.819110	-0.771485
F	-5.452521	5.208207	1.300827
O	1.929331	-3.170202	0.601493
O	-1.739345	0.272692	0.473136
O	4.207204	-4.189622	-0.347410
O	3.403907	-1.813351	1.591104
O	4.761058	-4.946499	1.685269
O	4.226270	1.051000	-1.140012
O	4.080114	-1.080477	-1.068865
N	3.620148	0.029005	-0.927449
C	1.662598	-0.884403	0.257711
C	2.495861	-4.300743	1.272495
C	-0.430311	0.290179	0.131896
C	2.241541	0.130274	-0.502342
C	0.320489	-0.796745	0.571607
C	0.152886	1.295298	-0.627123
C	2.453908	-1.989807	0.876907
C	-2.480310	1.412366	0.380146
C	1.497466	1.211075	-0.937960
C	-4.066400	3.668699	0.198861
C	1.680166	-5.512143	0.870078
C	-3.541342	1.446946	-0.511921
C	-2.214034	2.507613	1.187830
C	3.958686	-4.495503	0.908709
C	-4.346852	2.571850	-0.599190
C	-3.002410	3.636860	1.094602
C	-4.894265	4.913522	0.120205
C	5.557951	-4.348608	-0.825978
C	5.564601	-4.093577	-2.310678
H	2.438918	-4.151509	2.353188
H	-0.154432	-1.555854	1.180211
H	-0.419743	2.134660	-0.997666
H	1.946312	1.980004	-1.551088
H	1.712776	-5.683278	-0.205766
H	0.641668	-5.385331	1.174894
H	2.066973	-6.398260	1.371891
H	-1.390452	2.472246	1.889536
H	-5.172069	2.575724	-1.297789
H	-2.779636	4.485645	1.727925
H	5.905675	-5.359563	-0.606931
H	6.205696	-3.644086	-0.300519
H	6.583007	-4.211392	-2.681406
H	5.239265	-3.083002	-2.555316
H	4.933091	-4.803792	-2.844878

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	1.720412
F2	C29	1.339465
F3	C29	1.334230
F4	C29	1.338789
O5	C19	1.320745
O5	C14	1.431546
O6	C20	1.362547
O6	C15	1.352893
O7	C30	1.441812
O7	C26	1.316495
O8	C19	1.201546
O9	C26	1.204261
O10	N12	1.207079
O11	N12	1.209346
N12	C16	1.446212
C13	C17	1.381112
C13	C16	1.393709
C13	C19	1.493818
C14	C23	1.514856
C14	C26	1.519911
C14	H32	1.092433
C15	C18	1.387982
C15	C17	1.392282
C16	C21	1.382585
C17	H33	1.082680
C18	H34	1.081543
C18	C21	1.382609
C20	C24	1.386639
C20	C25	1.386659
C21	H35	1.081037
C22	C28	1.391201
C22	C29	1.497041
C22	C27	1.385141
C23	H36	1.089858
C23	H38	1.089330
C23	H37	1.089712
C24	C27	1.386316
C25	H39	1.082557
C25	C28	1.380372
C27	H40	1.081221
C28	H41	1.082203
C30	C31	1.506459
C30	H42	1.091294
C30	H43	1.091802
C31	H45	1.089474
C31	H44	1.090170
C31	H46	1.090220

Solvation input


CPCM Dielectric	-0.04089712Eh
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	-2074.26505264	Eh
Nuclear Repulsion	3213.33822561	Eh
Electronic Energy	-5287.60327826	Eh
One Electron Energy	-9239.44137304	Eh
Two Electron Energy	3951.83809479	Eh
Potential Energy	-4141.82941207	Eh
Kinetic Energy	2067.56435942	Eh
Virial Ratio	2.00324086
Dispersion correction	-0.023579926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.60344	-48.05275	-2.44930
y	-44.17877	44.41974	0.24097
z	-1.01302	0.50559	-0.50743
μ [Debye]			6.38727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26505264	Eh
Final Single Point Energy	-2074.28863257
CPCM Dielectric	-0.04089712	Eh
Nuclear Repulsion	3213.33822561	Eh
Dispersion correction	-0.023579926	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License