lactofen_CONF219_octanol

Title:	lactofen_CONF219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363263
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_CONF219_octanol
Cl	-1.211659	3.832246	-1.942041
F	-4.814518	-0.171056	0.026502
F	-5.114566	0.828534	1.907446
F	-5.633522	1.816684	0.068951
O	2.164365	-2.093682	0.502669
O	0.513963	3.031881	0.254012
O	-0.150643	-4.558288	-0.546675
O	2.303797	-1.735282	-1.707588
O	-0.392746	-2.360599	-0.210724
O	6.083048	0.312961	0.416769
O	4.896091	-1.361897	-0.166454
N	5.026208	-0.193943	0.129350
C	2.609463	0.072614	-0.185124
C	1.707873	-3.428423	0.305119
C	1.581587	2.204551	0.198566
C	3.840042	0.630062	0.139132
C	1.477649	0.867619	-0.166044
C	2.818072	2.762315	0.506986
C	2.386957	-1.356732	-0.572686
C	-0.743350	2.515833	0.358650
C	3.947590	1.974314	0.472143
C	-3.339316	1.575425	0.556330
C	1.802800	-4.140189	1.641826
C	-1.679114	2.843147	-0.614239
C	-1.108612	1.716358	1.430258
C	0.270435	-3.365595	-0.188380
C	-2.981591	2.382441	-0.514124
C	-2.401907	1.238776	1.525618
C	-4.727622	1.017836	0.640806
C	-1.520316	-4.699193	-0.973317
C	-1.761554	-6.158429	-1.257491
H	2.328270	-3.942552	-0.434139
H	0.521787	0.434041	-0.430643
H	2.890168	3.806978	0.778487
H	4.905683	2.409529	0.717288
H	2.832640	-4.126887	1.997249
H	1.503461	-5.181106	1.534863
H	1.166466	-3.673126	2.393827
H	-0.381168	1.466321	2.192158
H	-3.695690	2.652501	-1.280763
H	-2.664001	0.609942	2.365398
H	-1.684560	-4.090589	-1.864521
H	-2.184951	-4.338043	-0.186166
H	-2.793262	-6.290181	-1.584348
H	-1.613266	-6.772125	-0.368472
H	-1.112088	-6.529623	-2.050796

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	1.720433
F2	C29	1.341039
F3	C29	1.337886
F4	C29	1.336350
O5	C14	1.424410
O5	C19	1.322509
O6	C15	1.351803
O6	C20	1.363118
O7	C26	1.314610
O7	C30	1.441486
O8	C19	1.199257
O9	C26	1.204295
O10	N12	1.206844
O11	N12	1.211836
N12	C16	1.444323
C13	C17	1.383257
C13	C16	1.389322
C13	C19	1.497579
C14	C26	1.521091
C14	C23	1.517369
C14	H32	1.093491
C15	C17	1.389651
C15	C18	1.391085
C16	C21	1.389056
C17	H33	1.082439
C18	C21	1.377669
C18	H34	1.081772
C20	C25	1.385973
C20	C24	1.388993
C21	H35	1.080486
C22	C28	1.389816
C22	C29	1.498478
C22	C27	1.387485
C23	H36	1.089529
C23	H38	1.090218
C23	H37	1.088372
C24	C27	1.385178
C25	C28	1.381952
C25	H39	1.082675
C27	H40	1.081945
C28	H41	1.081368
C30	H42	1.091613
C30	C31	1.506094
C30	H43	1.091685
C31	H44	1.090236
C31	H46	1.090378
C31	H45	1.090398

Solvation input


CPCM Dielectric	-0.03653583Eh
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	-2074.26634092	Eh
Nuclear Repulsion	3328.91863819	Eh
Electronic Energy	-5403.18497911	Eh
One Electron Energy	-9471.44712306	Eh
Two Electron Energy	4068.26214395	Eh
Potential Energy	-4141.81129190	Eh
Kinetic Energy	2067.54495098	Eh
Virial Ratio	2.00325090
Dispersion correction	-0.023426013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.21826	-17.50783	-1.28957
y	-38.83670	38.49193	-0.34477
z	4.46794	-2.89331	1.57462
μ [Debye]			5.24701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26634092	Eh
Final Single Point Energy	-2074.28976693
CPCM Dielectric	-0.03653583	Eh
Nuclear Repulsion	3328.91863819	Eh
Dispersion correction	-0.023426013	Eh

Report data

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