lactofen_CONF273_octanol

Title:	lactofen_CONF273_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363232
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_CONF273_octanol
Cl	-2.531028	2.069126	-2.734747
F	-5.381481	5.289733	0.192707
F	-5.857010	3.969954	1.823814
F	-4.320432	5.452604	2.058135
O	2.706963	-2.678474	0.823043
O	-1.216182	0.663811	-0.566463
O	2.923281	-6.006223	-0.353653
O	3.088677	-2.455800	-1.374298
O	1.170534	-4.608773	-0.289548
O	4.751351	-0.683988	0.375406
O	4.836997	1.429005	0.656760
N	4.235514	0.411882	0.412618
C	2.102905	-0.660261	-0.164983
C	3.226004	-4.006730	0.810764
C	0.108636	0.667908	-0.302002
C	2.816360	0.492332	0.154560
C	0.744450	-0.566468	-0.391658
C	0.825924	1.818380	0.005492
C	2.722891	-2.015308	-0.319654
C	-2.024429	1.665758	-0.123959
C	2.183971	1.723763	0.233371
C	-3.831292	3.590673	0.706258
C	3.270088	-4.483402	2.250040
C	-2.755377	2.385474	-1.058530
C	-2.181985	1.925718	1.229436
C	2.310337	-4.888567	-0.022445
C	-3.670924	3.341106	-0.647344
C	-3.081622	2.888320	1.644453
C	-4.846440	4.580919	1.188366
C	2.207518	-6.988890	-1.126813
C	2.221820	-6.658713	-2.600491
H	4.232812	-4.010695	0.384594
H	0.167099	-1.449981	-0.636151
H	0.347717	2.787138	0.059641
H	2.741890	2.618843	0.467932
H	3.907928	-3.828001	2.842343
H	3.689743	-5.486852	2.298483
H	2.275742	-4.503172	2.696533
H	-1.612856	1.362342	1.958134
H	-4.238420	3.879234	-1.393770
H	-3.197788	3.073604	2.704337
H	1.190340	-7.096557	-0.747749
H	2.736002	-7.921106	-0.934912
H	1.752755	-7.475632	-3.150370
H	3.240642	-6.549848	-2.973171
H	1.669509	-5.747116	-2.826434

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	1.720498
F2	C29	1.334175
F3	C29	1.341016
F4	C29	1.339036
O5	C19	1.321287
O5	C14	1.426120
O6	C15	1.350962
O6	C20	1.361239
O7	C26	1.317025
O7	C30	1.440739
O8	C19	1.200044
O9	C26	1.203653
O10	N12	1.211777
O11	N12	1.206618
N12	C16	1.444668
C13	C19	1.498152
C13	C16	1.392694
C13	C17	1.380427
C14	C26	1.519974
C14	C23	1.516798
C14	H32	1.093297
C15	C18	1.390194
C15	C17	1.391396
C16	C21	1.386560
C17	H33	1.083377
C18	H34	1.081714
C18	C21	1.380280
C20	C25	1.387113
C20	C24	1.387696
C21	H35	1.080491
C22	C28	1.391228
C22	C29	1.497845
C22	C27	1.385727
C23	H36	1.089593
C23	H37	1.088747
C23	H38	1.090170
C24	C27	1.385833
C25	H39	1.082729
C25	C28	1.381372
C27	H40	1.081104
C28	H41	1.082210
C30	H43	1.088645
C30	C31	1.510281
C30	H42	1.090840
C31	H44	1.090755
C31	H45	1.090294
C31	H46	1.089544

Solvation input


CPCM Dielectric	-0.03758912Eh
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	-2074.26611511	Eh
Nuclear Repulsion	3186.77249588	Eh
Electronic Energy	-5261.03861098	Eh
One Electron Energy	-9186.87555599	Eh
Two Electron Energy	3925.83694500	Eh
Potential Energy	-4141.81024979	Eh
Kinetic Energy	2067.54413469	Eh
Virial Ratio	2.00325119
Dispersion correction	-0.022788632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.54810	-36.46518	-0.91708
y	-55.04287	54.29630	-0.74657
z	0.74401	0.45563	1.19964
μ [Debye]			4.28166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26611511	Eh
Final Single Point Energy	-2074.28890374
CPCM Dielectric	-0.03758912	Eh
Nuclear Repulsion	3186.77249588	Eh
Dispersion correction	-0.022788632	Eh

Report data

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