lactofen_CONF115_octanol

Title:	lactofen_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363322
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_CONF115_octanol
Cl	-1.097460	2.893816	2.843165
F	-5.508090	2.082855	-1.184148
F	-4.990084	0.030295	-0.824030
F	-5.607067	1.282532	0.811951
O	2.335432	-2.100668	0.600113
O	0.434757	2.909954	0.380871
O	0.255084	-4.832751	-0.239889
O	2.131069	-1.940124	-1.625345
O	-0.263569	-2.700189	0.211384
O	5.958648	0.526161	-1.093651
O	4.885506	-1.283829	-0.734308
N	4.953992	-0.076052	-0.802980
C	2.547993	0.017465	-0.343355
C	1.987549	-3.483604	0.557839
C	1.494870	2.130259	0.073664
C	3.757539	0.679181	-0.514165
C	1.411926	0.746933	-0.039008
C	2.708266	2.787229	-0.100175
C	2.353029	-1.452667	-0.551102
C	-0.836929	2.456582	0.201715
C	3.840743	2.059540	-0.390571
C	-3.470460	1.672227	-0.107804
C	2.199790	-4.044513	1.951238
C	-1.689724	2.432313	1.295388
C	-1.301287	2.080607	-1.050513
C	0.528718	-3.604454	0.145084
C	-3.013865	2.051585	1.143135
C	-2.614680	1.684474	-1.204758
C	-4.895848	1.266005	-0.316736
C	-1.095922	-5.151966	-0.628142
C	-1.392994	-4.722938	-2.045219
H	2.622351	-4.012021	-0.158125
H	0.472747	0.227466	0.106210
H	2.760988	3.863438	-0.004142
H	4.782943	2.572592	-0.518859
H	1.971237	-5.108913	1.963056
H	1.565940	-3.547093	2.685464
H	3.241382	-3.925693	2.247868
H	-0.636710	2.106469	-1.904784
H	-3.663162	2.049685	2.007550
H	-2.962973	1.395245	-2.187763
H	-1.800704	-4.714731	0.080476
H	-1.154384	-6.234740	-0.532963
H	-2.391285	-5.069313	-2.315838
H	-0.686839	-5.162503	-2.750113
H	-1.375372	-3.640140	-2.164016

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	1.720283
F2	C29	1.339585
F3	C29	1.339107
F4	C29	1.334181
O5	C14	1.426647
O5	C19	1.321178
O6	C15	1.351347
O6	C20	1.361921
O7	C30	1.441477
O7	C26	1.315976
O8	C19	1.200366
O9	C26	1.204080
O10	N12	1.206849
O11	N12	1.211665
N12	C16	1.444054
C13	C16	1.389261
C13	C17	1.383979
C13	C19	1.497484
C14	C23	1.516979
C14	C26	1.520907
C14	H32	1.093070
C15	C18	1.390741
C15	C17	1.390383
C16	C21	1.388377
C17	H33	1.083047
C18	H34	1.081771
C18	C21	1.377086
C20	C24	1.387072
C20	C25	1.387466
C21	H35	1.080473
C22	C27	1.384644
C22	C28	1.391337
C22	C29	1.496797
C23	H38	1.089505
C23	H37	1.090083
C23	H36	1.088726
C24	C27	1.386176
C25	C28	1.380476
C25	H39	1.082640
C27	H40	1.081112
C28	H41	1.082248
C30	H43	1.088520
C30	H42	1.090886
C30	C31	1.510107
C31	H46	1.089438
C31	H45	1.090297
C31	H44	1.090777

Solvation input


CPCM Dielectric	-0.03586739Eh
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	-2074.26602739	Eh
Nuclear Repulsion	3326.35113383	Eh
Electronic Energy	-5400.61716122	Eh
One Electron Energy	-9466.40028277	Eh
Two Electron Energy	4065.78312155	Eh
Potential Energy	-4141.82420720	Eh
Kinetic Energy	2067.55817981	Eh
Virial Ratio	2.00324433
Dispersion correction	-0.023497854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.02864	-20.04466	-1.01602
y	-34.15374	34.10751	-0.04624
z	-5.98730	6.54767	0.56037
μ [Debye]			2.95161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26602739	Eh
Final Single Point Energy	-2074.28952525
CPCM Dielectric	-0.03586739	Eh
Nuclear Repulsion	3326.35113383	Eh
Dispersion correction	-0.023497854	Eh

Report data

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