lactofen_CONF334_octanol

Title:	lactofen_CONF334_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363211
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_CONF334_octanol
Cl	-1.975614	0.554415	2.013057
F	-5.940735	3.921863	1.219971
F	-4.503012	5.466227	0.804026
F	-5.754630	4.708085	-0.772896
O	3.010604	-2.563180	0.358413
O	-1.237011	0.388888	-0.823835
O	1.493179	-4.393245	-0.682974
O	3.323461	-2.237870	-1.837037
O	3.129548	-5.916167	-0.826473
O	4.718397	1.750548	0.348500
O	4.860552	-0.337874	-0.066040
N	4.226672	0.687297	0.056228
C	2.209307	-0.579450	-0.541330
C	3.589602	-3.866013	0.291068
C	0.083936	0.534498	-0.587079
C	2.802364	0.625164	-0.170345
C	0.846682	-0.617419	-0.750896
C	0.677439	1.735342	-0.217773
C	2.948901	-1.862858	-0.760806
C	-2.107623	1.399072	-0.539068
C	2.042612	1.773845	-0.013369
C	-4.023004	3.315478	0.001041
C	3.762447	-4.352202	1.717574
C	-2.577012	1.566986	0.759146
C	-2.574156	2.208892	-1.556995
C	2.715672	-4.837597	-0.484541
C	-3.536667	2.523621	1.033441
C	-3.536037	3.168522	-1.289960
C	-5.059221	4.352607	0.310331
C	0.541810	-5.246999	-1.349552
C	-0.144780	-6.170905	-0.373843
H	4.562937	-3.821790	-0.204700
H	0.359368	-1.541546	-1.036273
H	0.099946	2.641460	-0.092645
H	2.505158	2.708322	0.269940
H	2.806145	-4.435566	2.234583
H	4.403157	-3.666739	2.271758
H	4.241798	-5.329741	1.719334
H	-2.196375	2.074884	-2.562163
H	-3.898285	2.635367	2.047231
H	-3.895527	3.785854	-2.101322
H	1.030091	-5.798973	-2.153245
H	-0.171744	-4.559574	-1.800624
H	-0.636424	-5.612123	0.423065
H	0.545371	-6.885165	0.074998
H	-0.911851	-6.738631	-0.902089

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	1.720254
F2	C29	1.337928
F3	C29	1.339124
F4	C29	1.335417
O5	C14	1.427287
O5	C19	1.321707
O6	C15	1.349873
O6	C20	1.363646
O7	C26	1.315794
O7	C30	1.441640
O8	C19	1.199668
O9	C26	1.204792
O10	N12	1.207360
O11	N12	1.211499
N12	C16	1.443554
C13	C16	1.392997
C13	C19	1.497433
C13	C17	1.379169
C14	C23	1.516962
C14	C26	1.519638
C14	H32	1.093217
C15	C18	1.389482
C15	C17	1.391233
C16	C21	1.386121
C17	H33	1.083017
C18	C21	1.380928
C18	H34	1.081760
C20	C24	1.390640
C20	C25	1.381896
C21	H35	1.080491
C22	C27	1.389032
C22	C29	1.498347
C22	C28	1.387594
C23	H37	1.089720
C23	H38	1.088744
C23	H36	1.090303
C24	C27	1.382507
C25	H39	1.082146
C25	C28	1.384707
C27	H40	1.082139
C28	H41	1.081037
C30	H43	1.088659
C30	C31	1.508979
C30	H42	1.090420
C31	H45	1.089924
C31	H44	1.090419
C31	H46	1.090759

Solvation input


CPCM Dielectric	-0.03845430Eh
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	-2074.26487195	Eh
Nuclear Repulsion	3248.11339042	Eh
Electronic Energy	-5322.37826236	Eh
One Electron Energy	-9308.54619417	Eh
Two Electron Energy	3986.16793181	Eh
Potential Energy	-4141.82762030	Eh
Kinetic Energy	2067.56274836	Eh
Virial Ratio	2.00324156
Dispersion correction	-0.023747089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.63538	-29.59192	-2.95655
y	-46.34797	47.07863	0.73066
z	-5.24944	5.48047	0.23103
μ [Debye]			7.76328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26487195	Eh
Final Single Point Energy	-2074.28861903
CPCM Dielectric	-0.0384543	Eh
Nuclear Repulsion	3248.11339042	Eh
Dispersion correction	-0.023747089	Eh

Report data

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