lactofen_CONF50_octanol

Title:	lactofen_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363182
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_CONF50_octanol
Cl	-0.560147	2.602245	-2.381120
F	-5.781684	2.110971	0.115014
F	-5.121002	0.412521	-1.021561
F	-5.163678	0.322629	1.126339
O	2.210244	-1.867730	1.114412
O	0.356386	3.156451	0.362871
O	0.224706	-4.648143	0.222811
O	2.090218	-1.822925	-1.121166
O	-0.370815	-2.526422	0.631404
O	4.814258	-1.164316	-0.058175
O	5.971325	0.615909	-0.278491
N	4.922246	0.041262	-0.116930
C	2.483282	0.196773	0.068879
C	1.872372	-3.254629	1.121591
C	1.430968	2.343966	0.247499
C	3.718936	0.828380	0.013730
C	1.333814	0.958746	0.191643
C	2.672790	2.971827	0.197189
C	2.279900	-1.280387	-0.067291
C	-0.904137	2.634232	0.288784
C	3.815575	2.212928	0.078978
C	-3.480745	1.636842	0.149217
C	1.982263	-3.740517	2.555210
C	-1.473176	2.341862	-0.945815
C	-1.628933	2.437340	1.450094
C	0.445821	-3.411644	0.616591
C	-2.762953	1.843792	-1.020760
C	-2.919912	1.944266	1.382750
C	-4.884880	1.116860	0.088259
C	-1.094846	-5.002249	-0.238445
C	-1.317859	-4.598098	-1.676373
H	2.561724	-3.812794	0.482373
H	0.373437	0.460103	0.239417
H	2.738196	4.050615	0.246441
H	4.777577	2.703756	0.038237
H	1.280621	-3.221923	3.209499
H	2.994006	-3.584071	2.929036
H	1.772283	-4.807958	2.602611
H	-1.178353	2.672079	2.405843
H	-3.186402	1.622562	-1.991602
H	-3.471434	1.798320	2.301359
H	-1.849104	-4.571440	0.421781
H	-1.135498	-6.084898	-0.131345
H	-0.553844	-5.018539	-2.330805
H	-1.332260	-3.516585	-1.807255
H	-2.283915	-4.984349	-2.004145

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	1.720907
F2	C29	1.339115
F3	C29	1.335495
F4	C29	1.336466
O5	C14	1.427480
O5	C19	1.321456
O6	C15	1.352098
O6	C20	1.366426
O7	C30	1.442001
O7	C26	1.316391
O8	C19	1.200408
O9	C26	1.204463
O10	N12	1.211830
O11	N12	1.207016
N12	C16	1.443808
C13	C17	1.384540
C13	C16	1.388816
C13	C19	1.497300
C14	C23	1.517704
C14	C26	1.521423
C14	H32	1.093322
C15	C17	1.389746
C15	C18	1.392430
C16	C21	1.389449
C17	H33	1.083167
C18	H34	1.081891
C18	C21	1.376902
C20	C25	1.383017
C20	C24	1.390511
C21	H35	1.080750
C22	C29	1.498563
C22	C28	1.389477
C22	C27	1.388128
C23	H37	1.089883
C23	H36	1.090567
C23	H38	1.088930
C24	C27	1.384635
C25	H39	1.082396
C25	C28	1.383577
C27	H40	1.082029
C28	H41	1.081351
C30	H43	1.088693
C30	H42	1.091054
C30	C31	1.510202
C31	H45	1.089499
C31	H44	1.090308
C31	H46	1.090820

Solvation input


CPCM Dielectric	-0.03611456Eh
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	-2074.26624707	Eh
Nuclear Repulsion	3363.54072023	Eh
Electronic Energy	-5437.80696730	Eh
One Electron Energy	-9541.11264351	Eh
Two Electron Energy	4103.30567622	Eh
Potential Energy	-4141.79569468	Eh
Kinetic Energy	2067.52944762	Eh
Virial Ratio	2.00325838
Dispersion correction	-0.024038147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.11030	-18.38681	-1.27652
y	-31.23661	31.44632	0.20971
z	9.36344	-7.70347	1.65997
μ [Debye]			5.34924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26624707	Eh
Final Single Point Energy	-2074.29028522
CPCM Dielectric	-0.03611456	Eh
Nuclear Repulsion	3363.54072023	Eh
Dispersion correction	-0.024038147	Eh

Report data

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