lactofen_CONF680_octanol

Title:	lactofen_CONF680_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/287677
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

46
lactofen_CONF680_octanol
Cl	-2.810322	1.567041	2.860583
F	-4.361715	5.664333	-1.264574
F	-6.036651	4.345746	-1.504092
F	-5.633375	5.230897	0.414995
O	1.929456	-3.225222	0.546421
O	-1.788973	0.249236	0.471459
O	4.526637	-3.957735	0.495622
O	2.570055	-2.708770	-1.533915
O	4.038357	-5.608604	-0.931681
O	4.180724	1.007200	-1.138408
O	4.250550	-0.876088	-0.129736
N	3.655792	0.080476	-0.569887
C	1.502198	-1.057354	-0.200067
C	2.268590	-4.608460	0.352999
C	-0.467793	0.266065	0.177119
C	2.223859	0.123113	-0.371713
C	0.151760	-0.977781	0.081148
C	0.257416	1.435918	-0.002859
C	2.085014	-2.406499	-0.476809
C	-2.554205	1.343601	0.192860
C	1.609375	1.357780	-0.277225
C	-4.185318	3.516831	-0.328636
C	1.259825	-5.336037	-0.506534
C	-3.129824	2.049020	1.240013
C	-2.793660	1.726818	-1.118424
C	3.703918	-4.772321	-0.133342
C	-3.956243	3.133722	0.983667
C	-3.603229	2.814106	-1.379905
C	-5.056153	4.690978	-0.659703
C	5.929637	-4.033114	0.176150
C	6.683120	-3.180074	1.163644
H	2.234996	-5.019283	1.365500
H	-0.440502	-1.876459	0.199537
H	-0.205434	2.409003	0.087353
H	2.180398	2.269329	-0.383870
H	0.254535	-5.161602	-0.123936
H	1.443194	-6.408557	-0.452450
H	1.293014	-5.040405	-1.553334
H	-2.347809	1.169038	-1.932717
H	-4.398638	3.665382	1.815462
H	-3.779500	3.101842	-2.408424
H	6.081005	-3.683254	-0.847380
H	6.262803	-5.070992	0.233315
H	6.398434	-2.130778	1.103250
H	7.748263	-3.247684	0.944042
H	6.533908	-3.525240	2.186900

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	1.720649
F2	C29	1.339975
F3	C29	1.339236
F4	C29	1.334044
O5	C14	1.437279
O5	C19	1.319661
O6	C20	1.364123
O6	C15	1.353675
O7	C30	1.440886
O7	C26	1.317578
O8	C19	1.201709
O9	C26	1.203563
O10	N12	1.207306
O11	N12	1.209332
N12	C16	1.446210
C13	C19	1.495477
C13	C16	1.394188
C13	C17	1.381701
C14	C26	1.524318
C14	C23	1.511877
C14	H32	1.093189
C15	C17	1.392914
C15	C18	1.388120
C16	C21	1.382361
C17	H33	1.082780
C18	C21	1.381729
C18	H34	1.081325
C20	C24	1.387618
C20	C25	1.386961
C21	H35	1.080908
C22	C29	1.498860
C22	C28	1.392055
C22	C27	1.386141
C23	H36	1.089687
C23	H37	1.089426
C23	H38	1.088251
C24	C27	1.387537
C25	C28	1.380569
C25	H39	1.083040
C27	H40	1.081785
C28	H41	1.082458
C30	C31	1.506837
C30	H42	1.092212
C30	H43	1.091539
C31	H46	1.090164
C31	H45	1.089645
C31	H44	1.088906

Solvation input


CPCM Dielectric	-0.04056099Eh
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	-2074.26267992	Eh
Nuclear Repulsion	3216.87271996	Eh
Electronic Energy	-5291.13539988	Eh
One Electron Energy	-9246.69812101	Eh
Two Electron Energy	3955.56272113	Eh
Potential Energy	-4141.79184145	Eh
Kinetic Energy	2067.52916153	Eh
Virial Ratio	2.00325679
Dispersion correction	-0.023894311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.06180	-47.96117	-1.89937
y	-43.85415	44.44982	0.59568
z	-1.48392	2.67951	1.19559
μ [Debye]			5.90216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26267992	Eh
CPCM Dielectric	-0.04056099	Eh
Nuclear Repulsion	3216.87271996	Eh
Dispersion correction	-0.023894311	Eh

Report data

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