lactofen_CONF98_water

Title:	lactofen_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363022
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_CONF98_water
Cl	-0.406496	2.498889	-2.353870
F	-4.434762	-0.548968	0.447557
F	-5.439312	1.241279	1.086943
F	-5.177118	0.844380	-1.010162
O	1.858915	-1.754046	0.996766
O	0.474053	3.230003	0.361947
O	-0.768984	-3.956916	0.094087
O	2.515237	-1.750552	-1.149953
O	-0.524178	-1.751201	-0.147728
O	4.956474	-1.072462	0.290719
O	6.061880	0.622932	-0.393427
N	5.038229	0.093814	-0.029550
C	2.598308	0.264108	0.111276
C	1.239132	-3.034686	0.883226
C	1.560324	2.423243	0.260657
C	3.836356	0.889808	0.034571
C	1.459650	1.037627	0.241906
C	2.801352	3.044571	0.180924
C	2.362072	-1.199354	-0.093375
C	-0.769023	2.653371	0.310914
C	3.939932	2.273697	0.072994
C	-3.264881	1.469415	0.216874
C	1.107875	-3.601689	2.282933
C	-1.307188	2.257065	-0.908274
C	-1.485867	2.470174	1.478866
C	-0.113166	-2.825655	0.215970
C	-2.553437	1.658523	-0.959698
C	-2.738500	1.882593	1.434038
C	-4.582457	0.757583	0.182245
C	-2.088704	-3.912291	-0.493655
C	-2.656466	-5.306058	-0.453637
H	1.843252	-3.705956	0.266725
H	0.497680	0.547998	0.303772
H	2.874934	4.123226	0.209376
H	4.904858	2.758463	0.033066
H	2.092962	-3.680838	2.740293
H	0.682020	-4.601701	2.243929
H	0.475272	-2.978468	2.914342
H	-1.059608	2.784229	2.422233
H	-2.947313	1.341900	-1.915694
H	-3.283431	1.742320	2.357433
H	-2.011244	-3.546680	-1.518979
H	-2.712145	-3.216795	0.071477
H	-3.654610	-5.290546	-0.890704
H	-2.746209	-5.676286	0.567580
H	-2.051687	-6.006284	-1.029677

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	1.720312
F2	C29	1.341372
F3	C29	1.336653
F4	C29	1.335286
O5	C14	1.427256
O5	C19	1.322595
O6	C15	1.356874
O6	C20	1.371257
O7	C26	1.313280
O7	C30	1.445369
O8	C19	1.201514
O9	C26	1.206507
O10	N12	1.212211
O11	N12	1.208401
N12	C16	1.442989
C13	C16	1.389297
C13	C17	1.382728
C13	C19	1.496466
C14	C26	1.522378
C14	C23	1.515883
C14	H32	1.093452
C15	C17	1.389395
C15	C18	1.390164
C16	C21	1.388291
C17	H33	1.081180
C18	H34	1.081536
C18	C21	1.379224
C20	C25	1.382584
C20	C24	1.390359
C21	H35	1.080590
C22	C27	1.387889
C22	C28	1.388986
C22	C29	1.497969
C23	H36	1.088962
C23	H38	1.089618
C23	H37	1.087611
C24	C27	1.383486
C25	C28	1.384323
C25	H39	1.081790
C27	H40	1.081350
C28	H41	1.081335
C30	H42	1.091311
C30	C31	1.505504
C30	H43	1.091681
C31	H44	1.089752
C31	H46	1.089906
C31	H45	1.089957

Solvation input


CPCM Dielectric	-0.04302842Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25496743	Eh
Nuclear Repulsion	3420.07169570	Eh
Electronic Energy	-5494.32666313	Eh
One Electron Energy	-9654.25819732	Eh
Two Electron Energy	4159.93153419	Eh
Potential Energy	-4141.78380378	Eh
Kinetic Energy	2067.52883635	Eh
Virial Ratio	2.00325322
Dispersion correction	-0.024944465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.33127	-10.69626	-2.36499
y	-29.33990	29.62243	0.28253
z	10.99791	-8.99784	2.00007
μ [Debye]			7.90547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25496743	Eh
Final Single Point Energy	-2074.2799119
CPCM Dielectric	-0.04302842	Eh
Nuclear Repulsion	3420.0716957	Eh
Dispersion correction	-0.024944465	Eh

Report data

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