lactofen_CONF39_octanol

Title:	lactofen_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363198
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_CONF39_octanol
Cl	-0.500936	2.565280	-2.264013
F	-4.889267	0.030444	-0.762525
F	-5.297112	0.571823	1.278226
F	-5.690412	1.968516	-0.309594
O	2.158533	-1.889187	1.054078
O	0.380887	3.140912	0.489752
O	-0.076350	-4.449475	0.095999
O	2.163030	-1.785797	-1.183497
O	-0.440581	-2.278354	0.505694
O	4.847464	-1.150530	-0.034940
O	5.979181	0.626109	-0.382952
N	4.942538	0.051376	-0.156908
C	2.509299	0.197960	0.076537
C	1.705892	-3.241146	1.014450
C	1.457066	2.338587	0.322056
C	3.740126	0.835276	-0.005745
C	1.363319	0.954055	0.249098
C	2.692925	2.972465	0.236779
C	2.300754	-1.273577	-0.106855
C	-0.875171	2.611910	0.403971
C	3.834203	2.218740	0.074805
C	-3.437413	1.581131	0.240962
C	1.764892	-3.779302	2.431533
C	-1.424452	2.301569	-0.836716
C	-1.613905	2.418702	1.556047
C	0.275291	-3.246719	0.495772
C	-2.702849	1.783561	-0.921176
C	-2.900291	1.909259	1.477706
C	-4.828233	1.035806	0.118183
C	-1.425697	-4.653203	-0.371632
C	-1.610142	-4.190818	-1.798029
H	2.345203	-3.839254	0.360241
H	0.406029	0.453110	0.318278
H	2.755790	4.050754	0.297251
H	4.793203	2.713240	0.015582
H	2.786696	-3.735202	2.807207
H	1.450301	-4.821460	2.447256
H	1.118915	-3.213290	3.102880
H	-1.179615	2.668662	2.515453
H	-3.110851	1.540795	-1.893816
H	-3.460119	1.766754	2.391497
H	-2.130332	-4.165467	0.303513
H	-1.576486	-5.728294	-0.293174
H	-2.610819	-4.469494	-2.130795
H	-0.893218	-4.668546	-2.466445
H	-1.516807	-3.110500	-1.901921

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	1.720349
F2	C29	1.337955
F3	C29	1.334476
F4	C29	1.340259
O5	C14	1.426270
O5	C19	1.321729
O6	C15	1.352778
O6	C20	1.365607
O7	C26	1.315330
O7	C30	1.442540
O8	C19	1.200206
O9	C26	1.204285
O10	N12	1.211814
O11	N12	1.206666
N12	C16	1.443310
C13	C17	1.383737
C13	C16	1.388480
C13	C19	1.497513
C14	C26	1.521735
C14	C23	1.516976
C14	H32	1.092905
C15	C17	1.389619
C15	C18	1.391553
C16	C21	1.388997
C17	H33	1.082652
C18	C21	1.377263
C18	H34	1.081811
C20	C25	1.382149
C20	C24	1.391878
C21	H35	1.080610
C22	C29	1.498944
C22	C28	1.387697
C22	C27	1.389650
C23	H36	1.089568
C23	H38	1.090120
C23	H37	1.088719
C24	C27	1.381942
C25	H39	1.082381
C25	C28	1.385806
C27	H40	1.082326
C28	H41	1.081078
C30	H43	1.088446
C30	H42	1.090971
C30	C31	1.510771
C31	H46	1.089308
C31	H45	1.090405
C31	H44	1.090756

Solvation input


CPCM Dielectric	-0.03541300Eh
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	-2074.26562470	Eh
Nuclear Repulsion	3389.00598876	Eh
Electronic Energy	-5463.27161345	Eh
One Electron Energy	-9592.07825480	Eh
Two Electron Energy	4128.80664135	Eh
Potential Energy	-4141.81250724	Eh
Kinetic Energy	2067.54688254	Eh
Virial Ratio	2.00324962
Dispersion correction	-0.024415112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.88007	-16.40395	-1.52388
y	-29.51358	29.69074	0.17716
z	8.53872	-6.79938	1.73934
μ [Debye]			5.89506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2656247	Eh
Final Single Point Energy	-2074.29003981
CPCM Dielectric	-0.035413	Eh
Nuclear Repulsion	3389.00598876	Eh
Dispersion correction	-0.024415112	Eh

Report data

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