lactofen_CONF8_octanol

Title:	lactofen_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363159
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_CONF8_octanol
Cl	-0.333122	1.952865	2.471181
F	-4.558955	-0.498398	-0.329782
F	-5.317407	0.916191	1.097302
F	-5.514671	1.304193	-1.008741
O	2.027367	-1.801257	0.359053
O	0.394058	3.226298	-0.092816
O	-0.470262	-4.142817	-0.563721
O	2.355777	-1.613304	-1.853835
O	-0.456266	-1.906010	-0.570341
O	4.873521	-1.074241	-0.335788
O	6.057764	0.699771	-0.249708
N	4.994124	0.130846	-0.292436
C	2.556363	0.303627	-0.454434
C	1.474706	-3.108273	0.229689
C	1.486137	2.431811	-0.175259
C	3.787054	0.922599	-0.282821
C	1.402679	1.065183	-0.406299
C	2.722187	3.051332	-0.020415
C	2.348400	-1.150842	-0.747607
C	-0.844896	2.650414	-0.081936
C	3.871773	2.294387	-0.076522
C	-3.361908	1.502428	-0.074475
C	1.445984	-3.722920	1.616421
C	-1.319377	2.016861	1.062597
C	-1.636465	2.719333	-1.212978
C	0.074963	-2.964527	-0.352671
C	-2.574335	1.437278	1.068177
C	-2.899177	2.150404	-1.210769
C	-4.691831	0.812352	-0.079276
C	-1.819818	-4.195342	-1.069013
C	-2.846817	-3.939556	0.008692
H	2.084750	-3.723489	-0.437980
H	0.446503	0.579748	-0.552098
H	2.778821	4.117617	0.153208
H	4.829921	2.775706	0.057343
H	0.816980	-3.150182	2.298190
H	2.455406	-3.764991	2.024300
H	1.066702	-4.741669	1.569182
H	-1.260670	3.217229	-2.097160
H	-2.921726	0.938937	1.963614
H	-3.499774	2.212621	-2.107440
H	-1.918163	-5.205795	-1.461450
H	-1.929487	-3.500107	-1.902500
H	-2.804210	-2.921902	0.394475
H	-2.730717	-4.634046	0.841241
H	-3.841602	-4.091050	-0.412487

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	1.720728
F2	C29	1.341072
F3	C29	1.336587
F4	C29	1.335245
O5	C14	1.424942
O5	C19	1.323177
O6	C15	1.353013
O6	C20	1.366297
O7	C26	1.315363
O7	C30	1.442006
O8	C19	1.199027
O9	C26	1.204177
O10	N12	1.211882
O11	N12	1.206993
N12	C16	1.443601
C13	C16	1.388228
C13	C17	1.383211
C13	C19	1.498225
C14	C26	1.522855
C14	C23	1.517116
C14	H32	1.093813
C15	C17	1.388530
C15	C18	1.391259
C16	C21	1.389798
C17	H33	1.082209
C18	C21	1.377556
C18	H34	1.081811
C20	C24	1.391574
C20	C25	1.382240
C21	H35	1.080572
C22	C27	1.389305
C22	C28	1.387500
C22	C29	1.498307
C23	H37	1.089527
C23	H36	1.090176
C23	H38	1.088088
C24	C27	1.382341
C25	C28	1.384965
C25	H39	1.082081
C27	H40	1.082050
C28	H41	1.081021
C30	H43	1.090908
C30	H42	1.088436
C30	C31	1.510497
C31	H46	1.090843
C31	H44	1.089157
C31	H45	1.090382

Solvation input


CPCM Dielectric	-0.03486995Eh
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	-2074.26459265	Eh
Nuclear Repulsion	3433.57909865	Eh
Electronic Energy	-5507.84369130	Eh
One Electron Energy	-9681.14707781	Eh
Two Electron Energy	4173.30338651	Eh
Potential Energy	-4141.82037585	Eh
Kinetic Energy	2067.55578320	Eh
Virial Ratio	2.00324480
Dispersion correction	-0.025464219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.23168	-11.29409	-2.06241
y	-25.44645	25.78295	0.33650
z	-2.81690	3.33735	0.52045
μ [Debye]			5.47380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26459265	Eh
Final Single Point Energy	-2074.29005687
CPCM Dielectric	-0.03486995	Eh
Nuclear Repulsion	3433.57909865	Eh
Dispersion correction	-0.025464219	Eh

Report data

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