lactofen_CONF141_octanol

Title:	lactofen_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363306
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_CONF141_octanol
Cl	-1.380210	3.701886	-2.206128
F	-5.199551	1.025543	1.972766
F	-5.767921	2.150517	0.228354
F	-5.150897	0.103985	0.031680
O	2.152070	-2.085999	0.839738
O	0.413481	2.929412	-0.081652
O	0.249845	-4.850267	-0.285153
O	2.505703	-1.985136	-1.372713
O	-0.266066	-2.672560	-0.154448
O	4.931172	-1.330148	0.263891
O	6.079341	0.466811	0.353005
N	5.030080	-0.122411	0.263796
C	2.603826	0.003014	-0.069640
C	1.814725	-3.468813	0.760894
C	1.499347	2.129399	-0.000982
C	3.814342	0.648838	0.150218
C	1.441255	0.748903	-0.152911
C	2.715645	2.771539	0.205654
C	2.457073	-1.471023	-0.289751
C	-0.845178	2.455689	0.120452
C	3.874043	2.030077	0.276914
C	-3.478402	1.683533	0.509577
C	1.720035	-3.991410	2.182148
C	-1.819257	2.793706	-0.812175
C	-1.192495	1.723766	1.245480
C	0.481193	-3.596375	0.040567
C	-3.136347	2.418733	-0.616786
C	-2.505094	1.329589	1.435452
C	-4.899026	1.243919	0.689687
C	-0.993221	-5.182984	-0.935003
C	-0.938833	-4.924058	-2.421709
H	2.585169	-4.017824	0.212691
H	0.500805	0.246373	-0.341668
H	2.749556	3.847464	0.312582
H	4.815949	2.531553	0.446632
H	2.671817	-3.854325	2.694480
H	1.499028	-5.057227	2.174988
H	0.940543	-3.480852	2.748020
H	-0.441972	1.467607	1.982480
H	-3.878262	2.700431	-1.352102
H	-2.750774	0.757958	2.319833
H	-1.816596	-4.645249	-0.462916
H	-1.127489	-6.244231	-0.732687
H	-0.838920	-3.864553	-2.656050
H	-1.865886	-5.277448	-2.875251
H	-0.114438	-5.463866	-2.888707

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	1.720656
F2	C29	1.335775
F3	C29	1.337807
F4	C29	1.340098
O5	C14	1.425550
O5	C19	1.321729
O6	C15	1.351160
O6	C20	1.359957
O7	C30	1.441603
O7	C26	1.316002
O8	C19	1.199785
O9	C26	1.204102
O10	N12	1.211780
O11	N12	1.206685
N12	C16	1.444210
C13	C16	1.389523
C13	C17	1.383783
C13	C19	1.497588
C14	C23	1.517246
C14	C26	1.521003
C14	H32	1.093400
C15	C18	1.390835
C15	C17	1.390045
C16	C21	1.388322
C17	H33	1.082872
C18	H34	1.081757
C18	C21	1.377218
C20	C24	1.390280
C20	C25	1.386372
C21	H35	1.080495
C22	C28	1.389190
C22	C29	1.497956
C22	C27	1.387881
C23	H36	1.089571
C23	H38	1.090178
C23	H37	1.088513
C24	C27	1.383296
C25	C28	1.383612
C25	H39	1.082622
C27	H40	1.081888
C28	H41	1.081319
C30	H43	1.088671
C30	C31	1.510065
C30	H42	1.090858
C31	H44	1.089701
C31	H46	1.090462
C31	H45	1.090877

Solvation input


CPCM Dielectric	-0.03618717Eh
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	-2074.26575959	Eh
Nuclear Repulsion	3313.17307573	Eh
Electronic Energy	-5387.43883533	Eh
One Electron Energy	-9439.90808108	Eh
Two Electron Energy	4052.46924575	Eh
Potential Energy	-4141.81166142	Eh
Kinetic Energy	2067.54590183	Eh
Virial Ratio	2.00325016
Dispersion correction	-0.023345466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.65391	-20.81666	-1.16275
y	-36.64773	36.40962	-0.23811
z	2.58223	-1.18006	1.40217
μ [Debye]			4.66943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26575959	Eh
Final Single Point Energy	-2074.28910506
CPCM Dielectric	-0.03618717	Eh
Nuclear Repulsion	3313.17307573	Eh
Dispersion correction	-0.023345466	Eh

Report data

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