lactofen_CONF20_octanol

Title:	lactofen_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363273
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_CONF20_octanol
Cl	-0.423340	2.388730	2.429881
F	-4.964420	0.098000	0.662981
F	-5.659590	2.115130	0.908692
F	-5.552154	1.249543	-1.056577
O	1.994954	-1.826325	0.602801
O	0.353726	3.233361	-0.281513
O	-0.058905	-4.559900	-0.315903
O	2.182550	-1.775361	-1.631281
O	-0.501623	-2.364750	-0.210633
O	4.747033	-1.171984	-0.230555
O	5.954806	0.585985	-0.295860
N	4.883015	0.031316	-0.275839
C	2.440930	0.232196	-0.384050
C	1.615107	-3.200096	0.578666
C	1.415683	2.397313	-0.289552
C	3.687116	0.840480	-0.299849
C	1.298815	1.015136	-0.377616
C	2.667293	3.002039	-0.217911
C	2.231282	-1.240864	-0.557933
C	-0.914124	2.733570	-0.196063
C	3.801824	2.222820	-0.222889
C	-3.517497	1.817761	-0.015218
C	1.609079	-3.690479	2.014524
C	-1.422921	2.316480	1.031115
C	-1.709112	2.693647	-1.325191
C	0.230621	-3.305336	-0.042001
C	-2.722261	1.856133	1.124998
C	-3.016086	2.240841	-1.236842
C	-4.925023	1.320609	0.118427
C	-1.357964	-4.872046	-0.857315
C	-1.414027	-4.653773	-2.350399
H	2.328974	-3.781947	-0.010714
H	0.329881	0.536478	-0.451244
H	2.745279	4.079059	-0.152378
H	4.770821	2.696272	-0.157011
H	2.597957	-3.569511	2.455840
H	1.360153	-4.749738	2.047069
H	0.884915	-3.146658	2.621568
H	-1.306375	3.023044	-2.274072
H	-3.103158	1.532395	2.085450
H	-3.620280	2.220160	-2.132581
H	-2.126207	-4.297491	-0.337958
H	-1.505466	-5.923278	-0.615231
H	-2.384473	-4.989452	-2.718300
H	-0.646282	-5.231109	-2.866328
H	-1.302641	-3.604281	-2.621619

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	1.720735
F2	C29	1.338979
F3	C29	1.339915
F4	C29	1.333783
O5	C14	1.425522
O5	C19	1.321332
O6	C15	1.351589
O6	C20	1.365480
O7	C26	1.316350
O7	C30	1.441567
O8	C19	1.200057
O9	C26	1.203877
O10	N12	1.211806
O11	N12	1.206977
N12	C16	1.444125
C13	C16	1.389273
C13	C17	1.384725
C13	C19	1.498030
C14	C26	1.520889
C14	C23	1.517300
C14	H32	1.093401
C15	C17	1.389902
C15	C18	1.391888
C16	C21	1.389224
C17	H33	1.083221
C18	C21	1.376360
C18	H34	1.081826
C20	C25	1.381495
C20	C24	1.392410
C21	H35	1.080487
C22	C29	1.498716
C22	C27	1.390671
C22	C28	1.386642
C23	H36	1.089620
C23	H38	1.090256
C23	H37	1.088601
C24	C27	1.381672
C25	H39	1.082162
C25	C28	1.386009
C27	H40	1.082754
C28	H41	1.080660
C30	H43	1.088784
C30	H42	1.090891
C30	C31	1.509995
C31	H46	1.089679
C31	H45	1.090382
C31	H44	1.090778

Solvation input


CPCM Dielectric	-0.03574911Eh
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	-2074.26629973	Eh
Nuclear Repulsion	3366.74501100	Eh
Electronic Energy	-5441.01131074	Eh
One Electron Energy	-9547.51853398	Eh
Two Electron Energy	4106.50722324	Eh
Potential Energy	-4141.80538148	Eh
Kinetic Energy	2067.53908174	Eh
Virial Ratio	2.00325373
Dispersion correction	-0.024033815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.32300	-16.87843	-1.55543
y	-31.14155	31.40426	0.26272
z	-8.73803	8.96090	0.22287
μ [Debye]			4.04941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26629973	Eh
Final Single Point Energy	-2074.29033355
CPCM Dielectric	-0.03574911	Eh
Nuclear Repulsion	3366.745011	Eh
Dispersion correction	-0.024033815	Eh

Report data

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