lactofen_CONF267_octanol

Title:	lactofen_CONF267_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363235
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_CONF267_octanol
Cl	-1.296319	3.769180	-1.819322
F	-5.069192	-0.257967	1.229152
F	-5.748635	1.624822	0.439283
F	-5.123560	0.064266	-0.896688
O	2.472495	-2.262493	0.271156
O	0.356405	2.783514	0.345344
O	-0.020362	-2.654599	-0.122131
O	2.310885	-1.710756	-1.898784
O	0.169745	-4.847938	-0.542113
O	5.033553	-1.241621	-0.433488
O	6.015175	0.287352	0.687049
N	5.040594	-0.180659	0.151245
C	2.627181	-0.014065	-0.256046
C	2.136858	-3.625170	0.017557
C	1.466480	2.014880	0.278920
C	3.804734	0.565897	0.200174
C	1.456224	0.722240	-0.231572
C	2.648854	2.593060	0.726867
C	2.495086	-1.421742	-0.749533
C	-0.879563	2.211909	0.334785
C	3.820073	1.868833	0.679386
C	-3.447509	1.181179	0.311492
C	2.536277	-4.422534	1.244583
C	-1.786679	2.622358	-0.635423
C	-1.259560	1.283198	1.288646
C	0.648037	-3.779629	-0.257868
C	-3.073309	2.117149	-0.644350
C	-2.542139	0.763072	1.275504
C	-4.846095	0.648890	0.275763
C	-1.447155	-2.647456	-0.322917
C	-2.184862	-3.004046	0.944799
H	2.679263	-3.998697	-0.855365
H	0.541520	0.277027	-0.601180
H	2.648274	3.605562	1.107779
H	4.738835	2.323202	1.021290
H	3.603116	-4.308434	1.432437
H	2.339901	-5.480005	1.079370
H	1.988129	-4.103477	2.131084
H	-0.556399	0.968951	2.049178
H	-3.767595	2.450732	-1.404907
H	-2.817291	0.041080	2.030626
H	-1.715641	-3.310358	-1.146054
H	-1.672216	-1.626893	-0.628869
H	-3.253826	-2.855889	0.786745
H	-1.880101	-2.366922	1.775321
H	-2.031292	-4.044340	1.231147

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	1.719672
F2	C29	1.334583
F3	C29	1.339313
F4	C29	1.339184
O5	C14	1.426132
O5	C19	1.322565
O6	C15	1.351842
O6	C20	1.361786
O7	C30	1.440869
O7	C26	1.315627
O8	C19	1.199265
O9	C26	1.204509
O10	N12	1.211447
O11	N12	1.206619
N12	C16	1.444676
C13	C16	1.389649
C13	C17	1.383432
C13	C19	1.497509
C14	C23	1.516878
C14	C26	1.521941
C14	H32	1.093489
C15	C17	1.389829
C15	C18	1.390308
C16	C21	1.388352
C17	H33	1.082362
C18	C21	1.377865
C18	H34	1.081783
C20	C25	1.384468
C20	C24	1.390191
C21	H35	1.080497
C22	C28	1.387021
C22	C27	1.389136
C22	C29	1.496880
C23	H36	1.089244
C23	H38	1.090022
C23	H37	1.088165
C24	C27	1.382293
C25	H39	1.082403
C25	C28	1.384093
C27	H40	1.082478
C28	H41	1.080366
C30	H43	1.088948
C30	H42	1.090449
C30	C31	1.509461
C31	H44	1.090695
C31	H45	1.090217
C31	H46	1.089858

Solvation input


CPCM Dielectric	-0.03889277Eh
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	-2074.26346332	Eh
Nuclear Repulsion	3405.75642047	Eh
Electronic Energy	-5480.01988379	Eh
One Electron Energy	-9622.86461208	Eh
Two Electron Energy	4142.84472829	Eh
Potential Energy	-4141.82872751	Eh
Kinetic Energy	2067.56526420	Eh
Virial Ratio	2.00323966
Dispersion correction	-0.026873367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.35129	-18.75252	-1.40122
y	-27.07984	28.66725	1.58741
z	11.32992	-9.26160	2.06832
μ [Debye]			7.52357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26346332	Eh
Final Single Point Energy	-2074.29033668
CPCM Dielectric	-0.03889277	Eh
Nuclear Repulsion	3405.75642047	Eh
Dispersion correction	-0.026873367	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License