lactofen_CONF258_octanol

Title:	lactofen_CONF258_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363239
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_CONF258_octanol
Cl	-1.929977	1.105515	2.228104
F	-5.377512	4.962521	1.514638
F	-4.053288	6.108036	0.269612
F	-5.755786	5.125617	-0.597632
O	2.480059	-2.704114	0.603542
O	-1.562734	0.470948	-0.622531
O	2.867801	-5.953282	-0.712656
O	2.912531	-2.458599	-1.580029
O	1.021253	-4.698133	-0.545271
O	4.495799	-0.588982	0.096870
O	4.538845	1.541100	-0.028242
N	3.953262	0.485751	-0.039248
C	1.831120	-0.702437	-0.395741
C	3.034118	-4.019467	0.588656
C	-0.219969	0.541127	-0.478396
C	2.519880	0.494795	-0.214907
C	0.456902	-0.674712	-0.524041
C	0.472363	1.734150	-0.309799
C	2.501181	-2.034642	-0.535129
C	-2.326941	1.578521	-0.392647
C	1.845785	1.704522	-0.176883
C	-3.951610	3.770467	0.068355
C	3.017746	-4.530692	2.016408
C	-2.599072	1.984372	0.908871
C	-2.869950	2.269176	-1.461093
C	2.181302	-4.909106	-0.300981
C	-3.407670	3.082119	1.143950
C	-3.685710	3.364160	-1.233192
C	-4.789204	4.988748	0.315288
C	2.194404	-6.937704	-1.521448
C	3.207200	-7.983699	-1.909364
H	4.060146	-3.987251	0.213485
H	-0.099512	-1.593927	-0.663039
H	-0.036556	2.688030	-0.280574
H	2.381033	2.632571	-0.036819
H	2.003558	-4.580250	2.412908
H	3.614377	-3.880865	2.655880
H	3.452763	-5.528180	2.058388
H	-2.656520	1.943742	-2.470874
H	-3.603340	3.382271	2.164421
H	-4.101569	3.890815	-2.081318
H	1.774199	-6.453766	-2.404963
H	1.373896	-7.375572	-0.949605
H	4.025283	-7.556711	-2.490068
H	2.719786	-8.737122	-2.528234
H	3.623742	-8.488991	-1.037558

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	1.720597
F2	C29	1.336127
F3	C29	1.340322
F4	C29	1.336577
O5	C19	1.321064
O5	C14	1.427360
O6	C15	1.352301
O6	C20	1.365129
O7	C26	1.315698
O7	C30	1.441074
O8	C19	1.200318
O9	C26	1.204118
O10	N12	1.211580
O11	N12	1.206976
N12	C16	1.444134
C13	C16	1.393002
C13	C19	1.497725
C13	C17	1.380473
C14	H32	1.092943
C14	C23	1.516606
C14	C26	1.519936
C15	C18	1.389623
C15	C17	1.392301
C16	C21	1.385384
C17	H33	1.083454
C18	H34	1.081545
C18	C21	1.380157
C20	C24	1.390223
C20	C25	1.383271
C21	H35	1.080455
C22	C27	1.388020
C22	C29	1.498916
C22	C28	1.389177
C23	H38	1.089029
C23	H36	1.090067
C23	H37	1.089572
C24	C27	1.383525
C25	C28	1.384339
C25	H39	1.082182
C27	H40	1.081545
C28	H41	1.081491
C30	C31	1.506765
C30	H42	1.091498
C30	H43	1.091772
C31	H44	1.090319
C31	H46	1.090355
C31	H45	1.090054

Solvation input


CPCM Dielectric	-0.03741083Eh
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	-2074.26711093	Eh
Nuclear Repulsion	3202.44509350	Eh
Electronic Energy	-5276.71220443	Eh
One Electron Energy	-9218.36227486	Eh
Two Electron Energy	3941.65007043	Eh
Potential Energy	-4141.81094713	Eh
Kinetic Energy	2067.54383620	Eh
Virial Ratio	2.00325182
Dispersion correction	-0.022844610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.79377	-36.08869	-1.29492
y	-57.73484	57.08737	-0.64747
z	-9.18753	9.22358	0.03606
μ [Debye]			3.68107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26711093	Eh
Final Single Point Energy	-2074.28995555
CPCM Dielectric	-0.03741083	Eh
Nuclear Repulsion	3202.4450935	Eh
Dispersion correction	-0.022844610	Eh

Report data

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