lactofen_CONF68_octanol

Title:	lactofen_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363171
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_CONF68_octanol
Cl	-0.239223	2.220748	2.376899
F	-5.035347	0.594526	1.122507
F	-5.490051	1.360663	-0.833305
F	-4.392935	-0.477181	-0.628330
O	1.997471	-1.754224	0.416072
O	0.449046	3.335588	-0.262467
O	-0.782813	-3.860784	-0.191133
O	2.080845	-1.595542	-1.820615
O	-0.607015	-1.638747	-0.050401
O	4.761303	-1.140320	-0.372705
O	5.998172	0.564671	-0.022855
N	4.923353	0.050548	-0.214809
C	2.506965	0.326190	-0.485416
C	1.332265	-3.013556	0.358359
C	1.519508	2.505203	-0.291497
C	3.753573	0.894217	-0.261654
C	1.390244	1.140334	-0.513376
C	2.772512	3.074305	-0.088294
C	2.222570	-1.125021	-0.726482
C	-0.790977	2.761641	-0.205331
C	3.888540	2.265580	-0.077142
C	-3.253943	1.508078	-0.121328
C	1.464021	-3.663173	1.723299
C	-1.234033	2.171714	0.973701
C	-1.595782	2.752186	-1.330395
C	-0.125528	-2.740812	0.009319
C	-2.459931	1.532519	1.016421
C	-2.832158	2.131146	-1.289154
C	-4.546256	0.750759	-0.110435
C	-2.193533	-3.775686	-0.483307
C	-2.715469	-5.182046	-0.626692
H	1.779439	-3.658143	-0.403506
H	0.422589	0.693321	-0.697739
H	2.868607	4.140041	0.072034
H	4.860496	2.707606	0.089952
H	1.005484	-3.057003	2.504944
H	2.516305	-3.809183	1.965168
H	0.986593	-4.641460	1.720161
H	-1.245044	3.218532	-2.241680
H	-2.775469	1.058465	1.935616
H	-3.443198	2.123335	-2.181699
H	-2.337749	-3.204692	-1.403202
H	-2.700392	-3.249470	0.327924
H	-2.585720	-5.756175	0.291980
H	-2.226665	-5.714148	-1.443665
H	-3.782570	-5.143011	-0.847413

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	1.720760
F2	C29	1.335577
F3	C29	1.336141
F4	C29	1.341477
O5	C14	1.425394
O5	C19	1.323630
O6	C15	1.355091
O6	C20	1.367603
O7	C26	1.313979
O7	C30	1.443170
O8	C19	1.199418
O9	C26	1.204136
O10	N12	1.212171
O11	N12	1.206816
N12	C16	1.443037
C13	C17	1.382273
C13	C16	1.388076
C13	C19	1.498335
C14	C26	1.523607
C14	C23	1.517374
C14	H32	1.093570
C15	C18	1.391110
C15	C17	1.388815
C16	C21	1.390287
C17	H33	1.081742
C18	H34	1.082004
C18	C21	1.378288
C20	C24	1.390837
C20	C25	1.383318
C21	H35	1.080743
C22	C29	1.497906
C22	C27	1.387633
C22	C28	1.389221
C23	H37	1.089551
C23	H36	1.090260
C23	H38	1.088574
C24	C27	1.383192
C25	C28	1.384203
C25	H39	1.082098
C27	H40	1.081301
C28	H41	1.081697
C30	H43	1.091744
C30	C31	1.506926
C30	H42	1.092263
C31	H45	1.090645
C31	H46	1.090388
C31	H44	1.091062

Solvation input


CPCM Dielectric	-0.03470766Eh
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	-2074.26439759	Eh
Nuclear Repulsion	3444.69553417	Eh
Electronic Energy	-5518.95993176	Eh
One Electron Energy	-9703.51140308	Eh
Two Electron Energy	4184.55147133	Eh
Potential Energy	-4141.81139965	Eh
Kinetic Energy	2067.54700206	Eh
Virial Ratio	2.00324897
Dispersion correction	-0.025500074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.52443	-10.48689	-1.96246
y	-28.04527	28.39475	0.34948
z	-3.36136	3.73627	0.37491
μ [Debye]			5.15549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26439759	Eh
Final Single Point Energy	-2074.28989766
CPCM Dielectric	-0.03470766	Eh
Nuclear Repulsion	3444.69553417	Eh
Dispersion correction	-0.025500074	Eh

Report data

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