lactofen_CONF251_octanol

Title:	lactofen_CONF251_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363242
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_CONF251_octanol
Cl	-1.889417	1.257233	-2.274971
F	-5.688251	5.090205	0.792532
F	-3.914643	6.131160	0.178440
F	-5.174931	5.199354	-1.294359
O	2.799591	-2.657484	1.008662
O	-1.557604	0.398533	0.521892
O	2.619170	-6.071325	0.110471
O	2.536582	-2.602972	-1.215560
O	0.993596	-4.616932	0.610311
O	4.524422	1.524382	-0.156611
O	4.518046	-0.609440	-0.139624
N	3.955088	0.462406	-0.088519
C	1.825949	-0.749383	0.087474
C	3.297049	-3.992076	0.936486
C	-0.215294	0.478667	0.373328
C	2.519979	0.457816	0.069452
C	0.454111	-0.733675	0.241670
C	0.481644	1.681264	0.362300
C	2.458369	-2.088330	-0.134128
C	-2.310541	1.526944	0.371672
C	1.852796	1.664351	0.208549
C	-3.872566	3.787971	0.071398
C	3.811908	-4.360507	2.314750
C	-2.555690	2.041908	-0.896361
C	-2.857522	2.136898	1.486117
C	2.158120	-4.910395	0.523339
C	-3.334491	3.175113	-1.050963
C	-3.641617	3.266855	1.338343
C	-4.667017	5.049563	-0.068563
C	1.666288	-7.094177	-0.240465
C	2.440259	-8.321163	-0.645968
H	4.109411	-4.054844	0.207579
H	-0.107371	-1.660016	0.250517
H	-0.021943	2.631697	0.475971
H	2.392684	2.600130	0.200987
H	3.020122	-4.326681	3.063341
H	4.606229	-3.676850	2.612671
H	4.228884	-5.366154	2.299200
H	-2.666676	1.724521	2.468215
H	-3.508767	3.562196	-2.045698
H	-4.057883	3.734091	2.220488
H	1.037704	-6.736692	-1.058126
H	1.024140	-7.300910	0.617971
H	1.738091	-9.110131	-0.915684
H	3.061502	-8.693857	0.169000
H	3.075272	-8.131471	-1.511593

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	1.720523
F2	C29	1.336434
F3	C29	1.340496
F4	C29	1.335286
O5	C19	1.321491
O5	C14	1.426117
O6	C20	1.364841
O6	C15	1.352882
O7	C30	1.441307
O7	C26	1.315593
O8	C19	1.200195
O9	C26	1.204077
O10	N12	1.206885
O11	N12	1.211770
N12	C16	1.443785
C13	C16	1.392599
C13	C19	1.497278
C13	C17	1.380566
C14	H32	1.093242
C14	C23	1.516718
C14	C26	1.520250
C15	C17	1.391118
C15	C18	1.389994
C16	C21	1.385716
C17	H33	1.083258
C18	H34	1.081593
C18	C21	1.379849
C20	C24	1.390393
C20	C25	1.383192
C21	H35	1.080379
C22	C27	1.387377
C22	C29	1.497450
C22	C28	1.389262
C23	H37	1.089536
C23	H38	1.088778
C23	H36	1.090164
C24	C27	1.383686
C25	C28	1.383273
C25	H39	1.082125
C27	H40	1.081528
C28	H41	1.081558
C30	C31	1.506306
C30	H42	1.091551
C30	H43	1.091790
C31	H44	1.090072
C31	H46	1.090198
C31	H45	1.090420

Solvation input


CPCM Dielectric	-0.03742696Eh
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	-2074.26683380	Eh
Nuclear Repulsion	3204.88799978	Eh
Electronic Energy	-5279.15483358	Eh
One Electron Energy	-9223.34730539	Eh
Two Electron Energy	3944.19247181	Eh
Potential Energy	-4141.83159233	Eh
Kinetic Energy	2067.56475853	Eh
Virial Ratio	2.00324153
Dispersion correction	-0.022930452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.69051	-34.82252	-1.13201
y	-59.14704	58.38072	-0.76632
z	11.92045	-10.20043	1.72002
μ [Debye]			5.58454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2668338	Eh
Final Single Point Energy	-2074.28976425
CPCM Dielectric	-0.03742696	Eh
Nuclear Repulsion	3204.88799978	Eh
Dispersion correction	-0.022930452	Eh

Report data

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