lactofen_CONF380_octanol

Title:	lactofen_CONF380_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363199
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_CONF380_octanol
Cl	-2.639069	0.814272	2.535810
F	-5.989423	4.231593	0.361458
F	-4.378161	5.637093	0.154653
F	-5.250186	4.740896	-1.594177
O	3.432731	-2.492756	0.434616
O	-1.190076	0.271300	0.087694
O	1.773128	-4.494920	0.498590
O	2.808463	-2.713784	-1.705531
O	3.307865	-5.983145	-0.176426
O	4.844814	-0.505771	-1.032476
O	4.855935	1.583951	-0.600024
N	4.289889	0.525078	-0.719858
C	2.205797	-0.753444	-0.494861
C	4.028231	-3.790597	0.423841
C	0.139679	0.406754	-0.107361
C	2.866169	0.472344	-0.482386
C	0.837655	-0.778843	-0.314903
C	0.805297	1.626505	-0.073574
C	2.877479	-2.076875	-0.690189
C	-2.031193	1.334788	-0.034947
C	2.171618	1.652729	-0.268913
C	-3.886622	3.376351	-0.246517
C	4.702273	-3.986714	1.768021
C	-2.820496	1.675609	1.056844
C	-2.161547	2.027333	-1.227595
C	2.994320	-4.880465	0.191157
C	-3.756877	2.688225	0.952007
C	-3.084104	3.052932	-1.332864
C	-4.878381	4.494590	-0.335386
C	0.683569	-5.418456	0.315296
C	0.234295	-5.486728	-1.125464
H	4.768377	-3.855643	-0.377798
H	0.300638	-1.719406	-0.320642
H	0.281149	2.555662	0.103679
H	2.686990	2.602248	-0.255403
H	3.991418	-3.899984	2.589699
H	5.491483	-3.248634	1.905373
H	5.158497	-4.974339	1.810701
H	-1.549911	1.758267	-2.079547
H	-4.370286	2.930926	1.809724
H	-3.169744	3.580930	-2.272512
H	-0.110294	-5.024285	0.947462
H	0.958493	-6.402473	0.697822
H	0.987013	-5.930945	-1.775761
H	-0.021207	-4.499607	-1.512373
H	-0.661624	-6.106326	-1.184130

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	1.721092
F2	C29	1.337600
F3	C29	1.340027
F4	C29	1.335463
O5	C19	1.321532
O5	C14	1.427980
O6	C20	1.361442
O6	C15	1.350793
O7	C26	1.316993
O7	C30	1.440019
O8	C19	1.200556
O9	C26	1.203882
O10	N12	1.211743
O11	N12	1.206640
N12	C16	1.444352
C13	C16	1.392409
C13	C19	1.496923
C13	C17	1.380160
C14	H32	1.093011
C14	C26	1.520173
C14	C23	1.516448
C15	C18	1.389957
C15	C17	1.391361
C16	C21	1.386103
C17	H33	1.083088
C18	C21	1.380463
C18	H34	1.081426
C20	C24	1.389664
C20	C25	1.385287
C21	H35	1.080452
C22	C27	1.388096
C22	C29	1.497312
C22	C28	1.388807
C23	H37	1.089257
C23	H38	1.088745
C23	H36	1.089950
C24	C27	1.383182
C25	H39	1.082736
C25	C28	1.383491
C27	H40	1.082060
C28	H41	1.081228
C30	H42	1.088680
C30	C31	1.510727
C30	H43	1.090962
C31	H45	1.090591
C31	H46	1.090878
C31	H44	1.089403

Solvation input


CPCM Dielectric	-0.03873645Eh
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	-2074.26496170	Eh
Nuclear Repulsion	3234.02491254	Eh
Electronic Energy	-5308.28987424	Eh
One Electron Energy	-9280.24910087	Eh
Two Electron Energy	3971.95922663	Eh
Potential Energy	-4141.82041447	Eh
Kinetic Energy	2067.55545277	Eh
Virial Ratio	2.00324514
Dispersion correction	-0.023860457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.61167	-33.75194	-2.14027
y	-45.06869	45.99609	0.92740
z	-2.25948	3.19508	0.93560
μ [Debye]			6.38805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2649617	Eh
Final Single Point Energy	-2074.28882215
CPCM Dielectric	-0.03873645	Eh
Nuclear Repulsion	3234.02491254	Eh
Dispersion correction	-0.023860457	Eh

Report data

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