lactofen_CONF52_octanol

Title:	lactofen_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363178
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_CONF52_octanol
Cl	-0.384553	2.643911	-2.333764
F	-5.635315	1.491155	0.777810
F	-5.276346	1.125267	-1.311698
F	-4.720885	-0.348498	0.151847
O	2.083095	-1.875854	0.960875
O	0.398318	3.158871	0.457944
O	-0.235275	-4.410672	0.085108
O	2.310060	-1.724755	-1.266040
O	-0.436012	-2.182623	0.155352
O	4.890480	-1.121462	0.052390
O	6.023078	0.659968	-0.268794
N	4.984799	0.081056	-0.060938
C	2.542973	0.224320	0.073281
C	1.617888	-3.220294	0.871973
C	1.482537	2.360132	0.330633
C	3.776694	0.861306	0.062248
C	1.391870	0.978266	0.219248
C	2.722006	2.992990	0.325858
C	2.339836	-1.239791	-0.169285
C	-0.850269	2.622536	0.317740
C	3.868443	2.241200	0.192761
C	-3.401375	1.588628	0.041373
C	1.659196	-3.806008	2.271312
C	-1.356260	2.341900	-0.946388
C	-1.623063	2.389461	1.441458
C	0.198953	-3.191368	0.322555
C	-2.631392	1.821883	-1.089466
C	-2.900827	1.875773	1.305827
C	-4.760741	0.969703	-0.089375
C	-1.589343	-4.580892	-0.381166
C	-2.598660	-4.474009	0.737835
H	2.256977	-3.805541	0.204830
H	0.432371	0.477533	0.232630
H	2.783887	4.068503	0.425179
H	4.830085	2.734246	0.196925
H	2.676800	-3.770956	2.659116
H	1.349068	-4.848884	2.250404
H	1.005054	-3.264148	2.954810
H	-1.220974	2.613245	2.421131
H	-3.002833	1.605560	-2.082161
H	-3.490325	1.697196	2.195255
H	-1.599346	-5.579645	-0.813780
H	-1.798310	-3.867207	-1.179563
H	-2.641740	-3.473577	1.167577
H	-2.387641	-5.188190	1.534699
H	-3.588091	-4.703815	0.339692

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	1.720534
F2	C29	1.337461
F3	C29	1.335710
F4	C29	1.340683
O5	C14	1.425426
O5	C19	1.322026
O6	C15	1.352673
O6	C20	1.366119
O7	C26	1.315917
O7	C30	1.442181
O8	C19	1.199562
O9	C26	1.203621
O10	N12	1.211523
O11	N12	1.206800
N12	C16	1.443427
C13	C17	1.383755
C13	C16	1.388503
C13	C19	1.497907
C14	C26	1.521865
C14	C23	1.517536
C14	H32	1.093631
C15	C18	1.391695
C15	C17	1.389309
C16	C21	1.389086
C17	H33	1.082382
C18	H34	1.081860
C18	C21	1.377396
C20	C25	1.383574
C20	C24	1.390253
C21	H35	1.080679
C22	C27	1.387832
C22	C28	1.389908
C22	C29	1.499346
C23	H36	1.089559
C23	H38	1.090268
C23	H37	1.088213
C24	C27	1.384504
C25	C28	1.383818
C25	H39	1.082365
C27	H40	1.081761
C28	H41	1.081887
C30	H42	1.088468
C30	H43	1.091078
C30	C31	1.510731
C31	H45	1.090677
C31	H44	1.089678
C31	H46	1.091010

Solvation input


CPCM Dielectric	-0.03575462Eh
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	-2074.26553604	Eh
Nuclear Repulsion	3390.45176659	Eh
Electronic Energy	-5464.71730263	Eh
One Electron Energy	-9594.94606082	Eh
Two Electron Energy	4130.22875818	Eh
Potential Energy	-4141.80367943	Eh
Kinetic Energy	2067.53814339	Eh
Virial Ratio	2.00325382
Dispersion correction	-0.024511575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.25838	-13.07759	-1.81921
y	-30.05952	30.16742	0.10790
z	15.33741	-13.38774	1.94967
μ [Debye]			6.78350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26553604	Eh
Final Single Point Energy	-2074.29004762
CPCM Dielectric	-0.03575462	Eh
Nuclear Repulsion	3390.45176659	Eh
Dispersion correction	-0.024511575	Eh

Report data

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