lactofen_CONF275_octanol

Title:	lactofen_CONF275_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363231
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_CONF275_octanol
Cl	-1.710782	1.180897	-2.307374
F	-4.618224	5.312319	-0.691323
F	-6.200608	3.881881	-0.439659
F	-5.349692	4.851113	1.279951
O	3.278567	-2.573577	0.867408
O	-1.350203	0.095976	0.408046
O	1.609422	-4.527412	0.504914
O	2.921220	-2.544244	-1.344410
O	3.201727	-5.984346	-0.102311
O	4.655018	1.707263	0.132391
O	4.783067	-0.385827	-0.262368
N	4.154014	0.618983	-0.011331
C	2.118021	-0.753429	-0.001217
C	3.866638	-3.872505	0.779836
C	-0.017308	0.296586	0.310116
C	2.720690	0.496587	0.114937
C	0.744923	-0.846831	0.094902
C	0.586772	1.541899	0.432733
C	2.850755	-2.033167	-0.260354
C	-2.208647	1.154005	0.340988
C	1.960608	1.635428	0.332719
C	-4.039651	3.219687	0.200709
C	4.394638	-4.227817	2.156500
C	-2.492228	1.751341	-0.883783
C	-2.841801	1.590498	1.488955
C	2.856440	-4.911037	0.320430
C	-3.406941	2.784328	-0.957572
C	-3.765291	2.620636	1.421079
C	-5.051399	4.318530	0.092762
C	0.547064	-5.395553	0.066572
C	0.315879	-5.293285	-1.423203
H	4.688282	-3.864183	0.058772
H	0.251589	-1.807016	0.005824
H	0.008629	2.439355	0.608064
H	2.430208	2.604209	0.424448
H	3.594883	-4.282304	2.895201
H	5.124833	-3.488006	2.482683
H	4.894961	-5.194028	2.117070
H	-2.617022	1.116797	2.435646
H	-3.618168	3.236958	-1.917791
H	-4.252449	2.944836	2.329826
H	-0.326402	-5.050315	0.616931
H	0.753123	-6.422054	0.372771
H	0.085779	-4.270568	-1.723209
H	-0.537663	-5.917630	-1.690152
H	1.171731	-5.640410	-2.001170

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	1.721242
F2	C29	1.337926
F3	C29	1.339707
F4	C29	1.334931
O5	C19	1.321708
O5	C14	1.428534
O6	C15	1.351460
O6	C20	1.364129
O7	C26	1.317671
O7	C30	1.440284
O8	C19	1.200559
O9	C26	1.204128
O10	N12	1.206654
O11	N12	1.211763
N12	C16	1.444071
C13	C17	1.379623
C13	C19	1.497258
C13	C16	1.392567
C14	C23	1.516652
C14	C26	1.519902
C14	H32	1.093207
C15	C18	1.389515
C15	C17	1.390941
C16	C21	1.386403
C17	H33	1.083175
C18	C21	1.380643
C18	H34	1.081858
C20	C25	1.381752
C20	C24	1.391867
C21	H35	1.080498
C22	C29	1.497579
C22	C28	1.386881
C22	C27	1.389775
C23	H37	1.089450
C23	H38	1.088780
C23	H36	1.090072
C24	C27	1.381741
C25	C28	1.385144
C25	H39	1.082193
C27	H40	1.082364
C28	H41	1.080856
C30	H42	1.088590
C30	C31	1.511071
C30	H43	1.090836
C31	H44	1.090367
C31	H45	1.090689
C31	H46	1.089506

Solvation input


CPCM Dielectric	-0.03858064Eh
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	-2074.26495364	Eh
Nuclear Repulsion	3264.13771950	Eh
Electronic Energy	-5338.40267314	Eh
One Electron Energy	-9340.71403865	Eh
Two Electron Energy	4002.31136552	Eh
Potential Energy	-4141.82261748	Eh
Kinetic Energy	2067.55766384	Eh
Virial Ratio	2.00324406
Dispersion correction	-0.024469094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.57230	-31.25422	-2.68192
y	-45.99528	46.59937	0.60409
z	9.83126	-7.68550	2.14576
μ [Debye]			8.86425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26495364	Eh
Final Single Point Energy	-2074.28942273
CPCM Dielectric	-0.03858064	Eh
Nuclear Repulsion	3264.1377195	Eh
Dispersion correction	-0.024469094	Eh

Report data

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