lactofen_CONF195_octanol

Title:	lactofen_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363277
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_CONF195_octanol
Cl	-0.306940	2.248077	-2.351499
F	-5.885261	1.544413	0.331542
F	-5.360909	1.122457	-1.710214
F	-4.976257	-0.334165	-0.176328
O	1.887779	-1.869865	-0.737271
O	0.201467	3.052172	0.451281
O	-0.340925	-2.729738	0.392063
O	2.305505	-1.974868	1.463341
O	0.501581	-4.784509	0.690210
O	4.715528	-1.185746	-0.059410
O	5.881882	0.585511	0.183163
N	4.824431	0.007057	0.123782
C	2.385455	0.123379	0.344162
C	1.609832	-3.274917	-0.810528
C	1.293813	2.256330	0.399251
C	3.609672	0.775068	0.260722
C	1.221903	0.868394	0.417052
C	2.523577	2.904114	0.339925
C	2.233144	-1.364419	0.432041
C	-1.039226	2.527763	0.230043
C	3.681099	2.161862	0.271073
C	-3.595304	1.561177	-0.214898
C	2.859520	-4.124548	-0.748410
C	-1.420917	2.121354	-1.044814
C	-1.941214	2.455583	1.277140
C	0.548644	-3.685994	0.202394
C	-2.694389	1.630095	-1.268995
C	-3.222101	1.978321	1.056471
C	-4.957075	0.979507	-0.444739
C	-1.387182	-2.938398	1.358783
C	-0.908945	-2.670152	2.766867
H	1.152552	-3.389465	-1.797210
H	0.268730	0.358520	0.488409
H	2.566864	3.985016	0.332111
H	4.633866	2.667364	0.205043
H	3.578751	-3.780471	-1.490576
H	2.610181	-5.154591	-0.996059
H	3.334434	-4.117179	0.230199
H	-1.639224	2.780880	2.264293
H	-2.968174	1.314079	-2.266520
H	-3.913647	1.931691	1.887200
H	-1.796406	-3.944675	1.258519
H	-2.164674	-2.231312	1.073610
H	-1.751858	-2.772518	3.450872
H	-0.519185	-1.657095	2.869999
H	-0.140056	-3.373709	3.084621

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	1.721752
F2	C29	1.335388
F3	C29	1.336018
F4	C29	1.340950
O5	C19	1.319865
O5	C14	1.434152
O6	C20	1.365017
O6	C15	1.352513
O7	C30	1.439701
O7	C26	1.319747
O8	C19	1.200610
O9	C26	1.202878
O10	N12	1.211692
O11	N12	1.206788
N12	C16	1.443687
C13	C17	1.383551
C13	C16	1.389377
C13	C19	1.498154
C14	H32	1.093512
C14	C23	1.512432
C14	C26	1.523521
C15	C17	1.389912
C15	C18	1.391209
C16	C21	1.388671
C17	H33	1.083329
C18	H34	1.081797
C18	C21	1.376785
C20	C24	1.391444
C20	C25	1.383909
C21	H35	1.080582
C22	C27	1.388351
C22	C28	1.389125
C22	C29	1.498528
C23	H37	1.088342
C23	H36	1.089262
C23	H38	1.087784
C24	C27	1.383229
C25	H39	1.082353
C25	C28	1.384610
C27	H40	1.081610
C28	H41	1.081906
C30	H42	1.090922
C30	C31	1.511081
C30	H43	1.088939
C31	H45	1.090336
C31	H46	1.089564
C31	H44	1.090341

Solvation input


CPCM Dielectric	-0.03787162Eh
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	-2074.26258032	Eh
Nuclear Repulsion	3428.99614323	Eh
Electronic Energy	-5503.25872355	Eh
One Electron Energy	-9670.47295521	Eh
Two Electron Energy	4167.21423165	Eh
Potential Energy	-4141.80771028	Eh
Kinetic Energy	2067.54512996	Eh
Virial Ratio	2.00324900
Dispersion correction	-0.026400737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.66113	-20.76859	-2.10746
y	-21.95796	24.36106	2.40310
z	14.66890	-14.81780	-0.14890
μ [Debye]			8.13314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26258032	Eh
Final Single Point Energy	-2074.28898106
CPCM Dielectric	-0.03787162	Eh
Nuclear Repulsion	3428.99614323	Eh
Dispersion correction	-0.026400737	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License