lactofen_CONF262_octanol

Title:	lactofen_CONF262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363237
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_CONF262_octanol
Cl	-1.839704	1.649659	-2.526432
F	-5.973813	4.634087	-0.274525
F	-4.947940	5.416813	1.446907
F	-4.280797	5.931503	-0.530585
O	2.828626	-2.667929	0.952790
O	-1.452601	0.382460	0.094287
O	2.476018	-6.102914	0.176030
O	2.774425	-2.595709	-1.287038
O	0.950900	-4.482496	0.395079
O	4.655285	-0.613984	0.015571
O	4.667930	1.516461	0.142032
N	4.092260	0.457041	0.080494
C	1.956383	-0.748252	-0.033901
C	3.255320	-4.027388	0.929761
C	-0.105098	0.476103	0.088520
C	2.648554	0.454460	0.082194
C	0.576598	-0.731469	-0.030716
C	0.588670	1.674953	0.204433
C	2.601989	-2.088037	-0.213342
C	-2.216909	1.513021	0.134591
C	1.969085	1.656855	0.199670
C	-3.853922	3.740201	0.204877
C	3.670257	-4.394405	2.341860
C	-2.507231	2.200818	-1.039347
C	-2.742722	1.941166	1.338409
C	2.085799	-4.879424	0.460295
C	-3.329814	3.311921	-1.009635
C	-3.567854	3.053373	1.375932
C	-4.763014	4.932230	0.216520
C	1.471573	-7.050287	-0.241837
C	2.154251	-8.370141	-0.484848
H	4.101737	-4.152079	0.248455
H	0.016043	-1.654121	-0.118544
H	0.076387	2.622432	0.303092
H	2.507502	2.589241	0.290764
H	4.030209	-5.421527	2.372045
H	2.841287	-4.297488	3.043785
H	4.484327	-3.749004	2.670261
H	-2.511957	1.397543	2.245320
H	-3.551386	3.830748	-1.933631
H	-3.971880	3.370243	2.327132
H	0.989633	-6.684279	-1.150160
H	0.710992	-7.138864	0.535682
H	2.892518	-8.303744	-1.283035
H	1.406076	-9.103683	-0.784086
H	2.644028	-8.743578	0.414907

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	1.720695
F2	C29	1.340167
F3	C29	1.335242
F4	C29	1.337627
O5	C19	1.321932
O5	C14	1.425036
O6	C20	1.365269
O6	C15	1.350765
O7	C30	1.442580
O7	C26	1.315297
O8	C19	1.200120
O9	C26	1.204077
O10	N12	1.211737
O11	N12	1.207292
N12	C16	1.443709
C13	C16	1.392514
C13	C19	1.498009
C13	C17	1.379891
C14	C23	1.516871
C14	C26	1.521231
C14	H32	1.093685
C15	C17	1.391818
C15	C18	1.389961
C16	C21	1.386085
C17	H33	1.083154
C18	H34	1.081612
C18	C21	1.380542
C20	C25	1.381653
C20	C24	1.391216
C21	H35	1.080525
C22	C28	1.387421
C22	C29	1.499172
C22	C27	1.390378
C23	H38	1.089541
C23	H36	1.088787
C23	H37	1.090542
C24	C27	1.382778
C25	C28	1.385372
C25	H39	1.082250
C27	H40	1.082610
C28	H41	1.080937
C30	C31	1.505695
C30	H42	1.091457
C30	H43	1.091268
C31	H45	1.089676
C31	H46	1.090365
C31	H44	1.089288

Solvation input


CPCM Dielectric	-0.03728955Eh
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	-2074.26706568	Eh
Nuclear Repulsion	3196.13872640	Eh
Electronic Energy	-5270.40579208	Eh
One Electron Energy	-9205.80972467	Eh
Two Electron Energy	3935.40393259	Eh
Potential Energy	-4141.81271830	Eh
Kinetic Energy	2067.54565262	Eh
Virial Ratio	2.00325091
Dispersion correction	-0.022813395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.69850	-34.01335	-1.31484
y	-59.89951	58.97063	-0.92887
z	11.52386	-9.82351	1.70034
μ [Debye]			5.95171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26706568	Eh
Final Single Point Energy	-2074.28987908
CPCM Dielectric	-0.03728955	Eh
Nuclear Repulsion	3196.1387264	Eh
Dispersion correction	-0.022813395	Eh

Report data

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