lactofen_CONF79_octanol

Title:	lactofen_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363160
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_CONF79_octanol
Cl	-0.480979	1.700686	2.436699
F	-5.778346	1.534075	-0.801032
F	-4.924158	-0.430963	-0.630579
F	-5.434027	0.672796	1.141728
O	2.365900	-1.972602	0.358362
O	0.230218	3.052781	-0.094684
O	-0.181498	-2.468562	0.229009
O	1.981788	-1.714884	-1.832690
O	0.129677	-4.506631	-0.653763
O	5.939257	0.641035	-0.077172
O	4.843323	-1.060348	-0.757247
N	4.908967	0.088819	-0.378703
C	2.463528	0.190047	-0.495272
C	2.005714	-3.353178	0.275701
C	1.337615	2.281540	-0.173611
C	3.676557	0.835848	-0.294878
C	1.289760	0.920181	-0.444748
C	2.554776	2.925900	0.021024
C	2.291710	-1.272032	-0.759860
C	-1.003996	2.469428	-0.093548
C	3.724268	2.201319	-0.043114
C	-3.551493	1.394204	-0.077027
C	2.249582	-3.966856	1.640036
C	-1.479044	1.819305	1.040143
C	-1.800695	2.570001	-1.220084
C	0.546560	-3.508315	-0.125932
C	-2.752634	1.278645	1.051853
C	-3.077106	2.036942	-1.213062
C	-4.923916	0.795180	-0.086691
C	-1.573809	-2.427531	-0.134052
C	-1.760677	-1.898211	-1.535619
H	2.617307	-3.858136	-0.475958
H	0.346052	0.415919	-0.612207
H	2.581064	3.988809	0.220975
H	4.669079	2.705683	0.100408
H	1.993749	-5.025705	1.617416
H	1.652732	-3.483765	2.414343
H	3.303652	-3.885809	1.905999
H	-1.421434	3.075724	-2.098396
H	-3.104976	0.780570	1.944962
H	-3.686884	2.129380	-2.101660
H	-2.026840	-1.759883	0.596945
H	-2.024908	-3.412603	-0.013053
H	-1.347748	-0.895000	-1.645250
H	-2.826441	-1.844287	-1.757464
H	-1.303024	-2.546166	-2.282832

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	1.720632
F2	C29	1.336525
F3	C29	1.341358
F4	C29	1.335741
O5	C14	1.429180
O5	C19	1.321636
O6	C15	1.351803
O6	C20	1.365132
O7	C30	1.439454
O7	C26	1.318005
O8	C19	1.201305
O9	C26	1.203757
O10	N12	1.207212
O11	N12	1.211689
N12	C16	1.443577
C13	C16	1.388761
C13	C17	1.383250
C13	C19	1.495728
C14	C23	1.515745
C14	C26	1.521350
C14	H32	1.092712
C15	C17	1.388922
C15	C18	1.390886
C16	C21	1.389306
C17	H33	1.083009
C18	C21	1.377259
C18	H34	1.081872
C20	C24	1.390534
C20	C25	1.383448
C21	H35	1.080578
C22	C27	1.387768
C22	C29	1.497487
C22	C28	1.388787
C23	H38	1.090123
C23	H37	1.090485
C23	H36	1.089552
C24	C27	1.383648
C25	C28	1.383267
C25	H39	1.082140
C27	H40	1.081604
C28	H41	1.081656
C30	H43	1.090183
C30	H42	1.088737
C30	C31	1.509798
C31	H44	1.090395
C31	H45	1.089943
C31	H46	1.089779

Solvation input


CPCM Dielectric	-0.03851117Eh
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	-2074.26403225	Eh
Nuclear Repulsion	3478.73527105	Eh
Electronic Energy	-5552.99930331	Eh
One Electron Energy	-9769.32582374	Eh
Two Electron Energy	4216.32652043	Eh
Potential Energy	-4141.82355736	Eh
Kinetic Energy	2067.55952510	Eh
Virial Ratio	2.00324272
Dispersion correction	-0.028787553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.47955	-17.17099	-1.69144
y	-17.18286	19.59519	2.41233
z	-5.01092	5.91920	0.90827
μ [Debye]			7.83652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26403225	Eh
Final Single Point Energy	-2074.29281981
CPCM Dielectric	-0.03851117	Eh
Nuclear Repulsion	3478.73527105	Eh
Dispersion correction	-0.028787553	Eh

Report data

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