lactofen_CONF98_octanol

Title:	lactofen_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/287645
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

46
lactofen_CONF98_octanol
Cl	-0.543657	2.720183	-2.416406
F	-4.488774	-0.416510	0.497988
F	-5.443670	1.392175	1.157244
F	-5.246880	0.983809	-0.945103
O	1.847340	-1.752427	0.989897
O	0.484763	3.257428	0.283691
O	-0.714939	-4.033339	0.095812
O	2.414547	-1.771550	-1.181590
O	-0.549580	-1.818466	-0.137144
O	4.868634	-1.138788	0.313597
O	6.042698	0.546044	-0.274609
N	4.992441	0.030554	0.022385
C	2.553955	0.253070	0.061856
C	1.245056	-3.041629	0.912649
C	1.552032	2.428646	0.202033
C	3.805650	0.853055	0.047681
C	1.423899	1.046587	0.146338
C	2.808678	3.025396	0.183227
C	2.305642	-1.211398	-0.126842
C	-0.767361	2.709115	0.265731
C	3.935264	2.234566	0.105569
C	-3.289827	1.578401	0.229636
C	1.106521	-3.560249	2.331011
C	-1.377474	2.406224	-0.945112
C	-1.424936	2.457958	1.456871
C	-0.103463	-2.877262	0.224832
C	-2.640297	1.838881	-0.967858
C	-2.687726	1.893799	1.441818
C	-4.621064	0.890639	0.230116
C	-2.016730	-4.041865	-0.526283
C	-2.541095	-5.452900	-0.480952
H	1.865694	-3.725883	0.326714
H	0.451612	0.572809	0.156139
H	2.900999	4.102002	0.236484
H	4.911027	2.699222	0.111180
H	2.088647	-3.622252	2.798496
H	0.679948	-4.561259	2.327040
H	0.470318	-2.914692	2.936787
H	-0.940860	2.698188	2.394571
H	-3.093390	1.600398	-1.920377
H	-3.184256	1.695147	2.382224
H	-1.922621	-3.689068	-1.555202
H	-2.680344	-3.359277	0.008023
H	-3.519201	-5.480209	-0.961619
H	-2.664330	-5.806307	0.543121
H	-1.889631	-6.145480	-1.014460

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	1.720037
F2	C29	1.340856
F3	C29	1.337081
F4	C29	1.334716
O5	C14	1.425046
O5	C19	1.322822
O6	C20	1.367035
O6	C15	1.353740
O7	C30	1.442822
O7	C26	1.314178
O8	C19	1.199218
O9	C26	1.204614
O10	N12	1.211401
O11	N12	1.207052
N12	C16	1.444168
C13	C19	1.497309
C13	C16	1.388137
C13	C17	1.383414
C14	C26	1.522699
C14	C23	1.516545
C14	H32	1.093945
C15	C18	1.391267
C15	C17	1.389103
C16	C21	1.388785
C17	H33	1.081621
C18	C21	1.378637
C18	H34	1.081869
C20	C24	1.389288
C20	C25	1.383582
C21	H35	1.080764
C22	C29	1.498402
C22	C28	1.389743
C22	C27	1.386986
C23	H38	1.090166
C23	H36	1.089476
C23	H37	1.088118
C24	C27	1.384600
C25	C28	1.383163
C25	H39	1.082276
C27	H40	1.081416
C28	H41	1.081836
C30	C31	1.505999
C30	H42	1.091786
C30	H43	1.091693
C31	H45	1.090325
C31	H46	1.090277
C31	H44	1.090173

Solvation input


CPCM Dielectric	-0.03584150Eh
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	-2074.26562416	Eh
Nuclear Repulsion	3403.34882067	Eh
Electronic Energy	-5477.61444483	Eh
One Electron Energy	-9620.64353413	Eh
Two Electron Energy	4143.02908930	Eh
Potential Energy	-4141.81698965	Eh
Kinetic Energy	2067.55136549	Eh
Virial Ratio	2.00324744
Dispersion correction	-0.024552046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.40860	-11.51236	-2.10376
y	-30.80917	31.03653	0.22736
z	10.90159	-9.07166	1.82993
μ [Debye]			7.11072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26562416	Eh
CPCM Dielectric	-0.0358415	Eh
Nuclear Repulsion	3403.34882067	Eh
Dispersion correction	-0.024552046	Eh

Report data

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