lactofen_CONF246_octanol

Title:	lactofen_CONF246_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363245
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_CONF246_octanol
Cl	-1.168568	3.388632	-2.111436
F	-4.732005	-0.553092	-0.063912
F	-5.144786	0.497304	1.765966
F	-5.612847	1.405115	-0.127206
O	2.256189	-2.144181	0.452449
O	0.434977	2.919304	0.269048
O	-0.128323	-2.576810	-0.446471
O	2.533953	-1.731680	-1.732579
O	0.255055	-4.726171	-0.953690
O	5.007877	-1.278902	-0.082644
O	6.129548	0.485138	0.347545
N	5.090393	-0.089651	0.134540
C	2.661669	0.056766	-0.166046
C	1.952558	-3.514891	0.193815
C	1.538149	2.140956	0.212218
C	3.866566	0.676486	0.141056
C	1.492579	0.795750	-0.133954
C	2.749212	2.761045	0.500955
C	2.521140	-1.373725	-0.587769
C	-0.797144	2.338892	0.336786
C	3.913517	2.026853	0.463756
C	-3.341497	1.265403	0.464600
C	1.954039	-4.234717	1.528758
C	-1.676731	2.508196	-0.724102
C	-1.187529	1.625000	1.457243
C	0.601075	-3.672125	-0.484499
C	-2.954678	1.980013	-0.660869
C	-2.458315	1.083205	1.521167
C	-4.709545	0.657604	0.513229
C	-1.457059	-2.607106	-1.004988
C	-2.461964	-3.165578	-0.026470
H	2.709086	-3.953298	-0.462209
H	0.554775	0.315723	-0.383048
H	2.773470	3.810994	0.760152
H	4.851741	2.508237	0.699163
H	1.188522	-3.844599	2.199895
H	2.927025	-4.131978	2.008063
H	1.769551	-5.296452	1.374880
H	-0.498946	1.498951	2.283019
H	-3.628405	2.127996	-1.494372
H	-2.745603	0.529236	2.404160
H	-1.454481	-3.163655	-1.942977
H	-1.678417	-1.565896	-1.234344
H	-3.454160	-3.126716	-0.476477
H	-2.487204	-2.583166	0.894956
H	-2.257586	-4.205986	0.224222

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	1.719911
F2	C29	1.341410
F3	C29	1.335845
F4	C29	1.335996
O5	C14	1.427561
O5	C19	1.321308
O6	C15	1.351312
O6	C20	1.363667
O7	C30	1.441665
O7	C26	1.316504
O8	C19	1.199536
O9	C26	1.204526
O10	N12	1.211733
O11	N12	1.206481
N12	C16	1.443870
C13	C16	1.389295
C13	C17	1.383437
C13	C19	1.497966
C14	C23	1.516649
C14	C26	1.520309
C14	H32	1.093116
C15	C17	1.389781
C15	C18	1.390882
C16	C21	1.389183
C17	H33	1.082566
C18	C21	1.376963
C18	H34	1.081741
C20	C25	1.384726
C20	C24	1.388460
C21	H35	1.080468
C22	C28	1.389079
C22	C29	1.497778
C22	C27	1.388156
C23	H37	1.089491
C23	H36	1.090245
C23	H38	1.088575
C24	C27	1.384241
C25	C28	1.382941
C25	H39	1.082562
C27	H40	1.081912
C28	H41	1.081246
C30	H42	1.090677
C30	H43	1.088909
C30	C31	1.509709
C31	H45	1.090352
C31	H46	1.089525
C31	H44	1.090169

Solvation input


CPCM Dielectric	-0.03851589Eh
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	-2074.26468330	Eh
Nuclear Repulsion	3411.34834359	Eh
Electronic Energy	-5485.61302689	Eh
One Electron Energy	-9634.35129442	Eh
Two Electron Energy	4148.73826754	Eh
Potential Energy	-4141.82678750	Eh
Kinetic Energy	2067.56210420	Eh
Virial Ratio	2.00324178
Dispersion correction	-0.026358325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.31684	-16.07686	-1.76002
y	-25.59283	27.42625	1.83342
z	8.38302	-6.33566	2.04736
μ [Debye]			8.29530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2646833	Eh
Final Single Point Energy	-2074.29104163
CPCM Dielectric	-0.03851589	Eh
Nuclear Repulsion	3411.34834359	Eh
Dispersion correction	-0.026358325	Eh

Report data

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