lactofen_CONF197_octanol

Title:	lactofen_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363276
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_CONF197_octanol
Cl	-1.282771	2.605633	2.804148
F	-5.766550	1.385668	0.385548
F	-5.365965	1.351221	-1.725958
F	-4.947789	-0.382324	-0.526034
O	2.563693	-2.209327	0.429467
O	0.346266	2.761993	0.407339
O	0.035244	-2.760716	0.501507
O	1.958991	-1.962366	-1.712495
O	0.310190	-4.852061	-0.260817
O	5.979512	0.545359	-0.924277
O	4.853398	-1.262046	-1.066731
N	4.943655	-0.070671	-0.864500
C	2.531796	-0.045195	-0.429666
C	2.238784	-3.600450	0.386971
C	1.432366	2.022780	0.088388
C	3.733758	0.643737	-0.530930
C	1.377816	0.648413	-0.110759
C	2.640038	2.706324	-0.006717
C	2.359992	-1.512623	-0.673821
C	-0.907950	2.291507	0.157708
C	3.790739	2.014208	-0.313602
C	-3.508632	1.454424	-0.290147
C	2.649918	-4.199148	1.717528
C	-1.802256	2.197413	1.215954
C	-1.316016	1.960867	-1.125500
C	0.750727	-3.809795	0.150561
C	-3.106974	1.787004	0.994788
C	-2.611654	1.535160	-1.349320
C	-4.899982	0.957941	-0.536390
C	-1.387478	-2.769256	0.280120
C	-1.733473	-2.429400	-1.150263
H	2.780341	-4.090577	-0.425820
H	0.445132	0.107869	-0.012104
H	2.673931	3.775174	0.156425
H	4.726158	2.549252	-0.391514
H	3.721772	-4.076858	1.870165
H	2.432960	-5.266305	1.722961
H	2.120207	-3.735304	2.549735
H	-0.621935	2.041711	-1.952579
H	-3.787758	1.724249	1.833131
H	-2.908078	1.278664	-2.357350
H	-1.769004	-2.008060	0.959083
H	-1.809298	-3.729666	0.581021
H	-1.281337	-1.484775	-1.456383
H	-2.815377	-2.320366	-1.235294
H	-1.421588	-3.206960	-1.847796

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	1.720136
F2	C29	1.335612
F3	C29	1.336743
F4	C29	1.341157
O5	C14	1.429194
O5	C19	1.320657
O6	C15	1.351954
O6	C20	1.362619
O7	C30	1.439869
O7	C26	1.317439
O8	C19	1.200797
O9	C26	1.204003
O10	N12	1.206676
O11	N12	1.211783
N12	C16	1.444126
C13	C17	1.383641
C13	C16	1.389098
C13	C19	1.497489
C14	C23	1.515867
C14	C26	1.521193
C14	H32	1.092766
C15	C17	1.389791
C15	C18	1.390953
C16	C21	1.388765
C17	H33	1.082506
C18	H34	1.081760
C18	C21	1.377431
C20	C24	1.388712
C20	C25	1.386529
C21	H35	1.080440
C22	C28	1.390300
C22	C27	1.386722
C22	C29	1.497660
C23	H36	1.089552
C23	H38	1.090098
C23	H37	1.089002
C24	C27	1.385510
C25	C28	1.382027
C25	H39	1.082748
C27	H40	1.081769
C28	H41	1.081565
C30	H42	1.089024
C30	H43	1.091266
C30	C31	1.510368
C31	H44	1.091079
C31	H46	1.090149
C31	H45	1.090704

Solvation input


CPCM Dielectric	-0.03824602Eh
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	-2074.26441515	Eh
Nuclear Repulsion	3409.87363867	Eh
Electronic Energy	-5484.13805382	Eh
One Electron Energy	-9631.46158314	Eh
Two Electron Energy	4147.32352931	Eh
Potential Energy	-4141.80776355	Eh
Kinetic Energy	2067.54334840	Eh
Virial Ratio	2.00325075
Dispersion correction	-0.026986873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.12348	-20.31525	-1.19177
y	-22.77613	24.87196	2.09583
z	-1.89899	3.02137	1.12237
μ [Debye]			6.75973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26441515	Eh
Final Single Point Energy	-2074.29140203
CPCM Dielectric	-0.03824602	Eh
Nuclear Repulsion	3409.87363867	Eh
Dispersion correction	-0.026986873	Eh

Report data

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