lactofen_CONF147_octanol

Title:	lactofen_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363303
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_CONF147_octanol
Cl	-0.630159	1.416924	-2.620753
F	-5.477106	1.312188	1.412218
F	-5.696134	1.279973	-0.726885
F	-4.841788	-0.407046	0.288058
O	2.347055	-1.951927	-0.225857
O	0.271634	3.099304	-0.368491
O	-0.193062	-2.398726	0.121201
O	1.948677	-1.469915	1.927655
O	0.136347	-4.422268	1.025516
O	5.940148	0.597170	-0.122018
O	4.826511	-0.967261	0.810675
N	4.906007	0.115538	0.271475
C	2.464856	0.276520	0.396345
C	1.971429	-3.321586	-0.052666
C	1.367244	2.325854	-0.192469
C	3.685634	0.867363	0.099871
C	1.302407	1.015626	0.265081
C	2.593372	2.913648	-0.488131
C	2.271839	-1.146047	0.818187
C	-0.972106	2.559693	-0.205357
C	3.752155	2.184913	-0.334941
C	-3.517532	1.525856	0.121107
C	2.967849	-4.129709	0.752793
C	-1.530899	1.755296	-1.195325
C	-1.692135	2.850910	0.936302
C	0.540322	-3.441870	0.455625
C	-2.799938	1.232565	-1.033127
C	-2.970099	2.340740	1.099509
C	-4.884980	0.932362	0.279166
C	-1.588090	-2.372687	0.476889
C	-2.437687	-3.013268	-0.592214
H	1.958663	-3.708275	-1.076415
H	0.354951	0.553886	0.510988
H	2.635941	3.938256	-0.831978
H	4.702899	2.649221	-0.553411
H	3.971036	-3.977903	0.355153
H	2.739113	-5.190201	0.652287
H	2.968476	-3.880982	1.811830
H	-1.253656	3.481749	1.697817
H	-3.214856	0.600218	-1.808117
H	-3.514827	2.585174	1.999742
H	-1.824915	-1.314445	0.577819
H	-1.738387	-2.843559	1.448551
H	-2.299149	-2.522755	-1.556367
H	-3.488840	-2.919040	-0.318461
H	-2.220940	-4.075298	-0.706273

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	1.719789
F2	C29	1.333675
F3	C29	1.338261
F4	C29	1.340134
O5	C14	1.430754
O5	C19	1.321033
O6	C15	1.352616
O6	C20	1.365534
O7	C30	1.439894
O7	C26	1.318272
O8	C19	1.200101
O9	C26	1.203807
O10	N12	1.206753
O11	N12	1.212233
N12	C16	1.443606
C13	C16	1.388269
C13	C17	1.383761
C13	C19	1.496296
C14	C26	1.523448
C14	H32	1.094419
C14	C23	1.514820
C15	C18	1.391513
C15	C17	1.389336
C16	C21	1.389037
C17	H33	1.082288
C18	H34	1.081603
C18	C21	1.377425
C20	C24	1.392602
C20	C25	1.380809
C21	H35	1.080382
C22	C29	1.499044
C22	C28	1.385998
C22	C27	1.390402
C23	H37	1.089525
C23	H38	1.087853
C23	H36	1.089746
C24	C27	1.382033
C25	C28	1.385677
C25	H39	1.081724
C27	H40	1.082880
C28	H41	1.080230
C30	H43	1.090154
C30	H42	1.089105
C30	C31	1.508357
C31	H44	1.090590
C31	H46	1.089907
C31	H45	1.090295

Solvation input


CPCM Dielectric	-0.03793514Eh
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	-2074.26159729	Eh
Nuclear Repulsion	3459.55905000	Eh
Electronic Energy	-5533.82064729	Eh
One Electron Energy	-9731.25871899	Eh
Two Electron Energy	4197.43807169	Eh
Potential Energy	-4141.81999783	Eh
Kinetic Energy	2067.55840054	Eh
Virial Ratio	2.00324208
Dispersion correction	-0.027728239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.88763	-17.53631	-1.64868
y	-20.08471	22.37848	2.29378
z	4.69628	-5.80843	-1.11215
μ [Debye]			7.71654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26159729	Eh
Final Single Point Energy	-2074.28932553
CPCM Dielectric	-0.03793514	Eh
Nuclear Repulsion	3459.55905	Eh
Dispersion correction	-0.027728239	Eh

Report data

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