lactofen_CONF506_octanol

Title:	lactofen_CONF506_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363181
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_CONF506_octanol
Cl	-1.013659	1.484133	-2.376725
F	-5.431212	0.766692	1.111242
F	-5.878530	2.858164	1.311596
F	-5.937038	1.927185	-0.626615
O	0.732913	-1.780035	0.633872
O	0.163724	3.199570	-0.252364
O	1.913698	-3.903801	-0.330684
O	2.591275	-1.644406	1.869542
O	1.579562	-5.084581	1.541187
O	4.149499	-1.541501	-0.451554
O	5.510317	0.065814	-0.085032
N	4.396640	-0.382270	-0.216549
C	2.046224	0.120970	0.364871
C	0.394960	-3.029004	1.243535
C	1.157861	2.283885	-0.181618
C	3.282081	0.538650	-0.122653
C	0.981443	1.007061	0.339730
C	2.398715	2.697259	-0.646004
C	1.850836	-1.198569	1.035231
C	-1.135072	2.841259	-0.046307
C	3.463906	1.821966	-0.610089
C	-3.820099	2.285775	0.329966
C	-0.996587	-3.399254	0.769030
C	-1.824402	2.065402	-0.974440
C	-1.790272	3.324254	1.072384
C	1.383254	-4.115551	0.853645
C	-3.164723	1.782079	-0.786085
C	-3.134758	3.054259	1.260456
C	-5.268537	1.963412	0.531191
C	2.818504	-4.890135	-0.862825
C	3.138288	-4.502979	-2.283408
H	0.406224	-2.931749	2.331373
H	0.025554	0.704928	0.748590
H	2.524965	3.694214	-1.046588
H	4.422746	2.135522	-0.998874
H	-1.715842	-2.640238	1.075740
H	-1.297872	-4.343363	1.220927
H	-1.039002	-3.507379	-0.314947
H	-1.246537	3.927413	1.787969
H	-3.683806	1.179231	-1.519722
H	-3.628829	3.450459	2.136932
H	2.348205	-5.874373	-0.826321
H	3.719287	-4.920136	-0.246718
H	3.631331	-3.533067	-2.343241
H	2.241807	-4.477219	-2.903722
H	3.814062	-5.245262	-2.708458

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	1.720924
F2	C29	1.339799
F3	C29	1.334805
F4	C29	1.337431
O5	C14	1.430323
O5	C19	1.322476
O6	C20	1.362981
O6	C15	1.353437
O7	C26	1.314855
O7	C30	1.440383
O8	C19	1.201289
O9	C26	1.204272
O10	N12	1.208355
O11	N12	1.207623
N12	C16	1.448845
C13	C17	1.385478
C13	C16	1.392652
C13	C19	1.492897
C14	C23	1.516128
C14	H32	1.092235
C14	C26	1.519646
C15	C17	1.390398
C15	C18	1.387894
C16	C21	1.384758
C17	H33	1.082670
C18	C21	1.379152
C18	H34	1.081816
C20	C24	1.392322
C20	C25	1.383489
C21	H35	1.081131
C22	C27	1.388811
C22	C29	1.497459
C22	C28	1.387830
C23	H37	1.089186
C23	H36	1.089727
C23	H38	1.090182
C24	C27	1.382827
C25	C28	1.384164
C25	H39	1.082363
C27	H40	1.082172
C28	H41	1.081337
C30	H42	1.091439
C30	C31	1.506721
C30	H43	1.091741
C31	H44	1.089679
C31	H46	1.090102
C31	H45	1.090473

Solvation input


CPCM Dielectric	-0.04016721Eh
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	-2074.26447628	Eh
Nuclear Repulsion	3354.45099171	Eh
Electronic Energy	-5428.71546799	Eh
One Electron Energy	-9521.72881479	Eh
Two Electron Energy	4093.01334681	Eh
Potential Energy	-4141.82088375	Eh
Kinetic Energy	2067.55640747	Eh
Virial Ratio	2.00324444
Dispersion correction	-0.024581527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.56433	-29.54929	-1.98496
y	-28.62108	30.91227	2.29119
z	-1.93478	0.97191	-0.96287
μ [Debye]			8.08465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26447628	Eh
Final Single Point Energy	-2074.28905781
CPCM Dielectric	-0.04016721	Eh
Nuclear Repulsion	3354.45099171	Eh
Dispersion correction	-0.024581527	Eh

Report data

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