lactofen_CONF93_water

Title:	lactofen_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363027
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_CONF93_water
Cl	-0.401771	2.327286	2.361399
F	-5.362222	1.221710	1.243593
F	-5.770742	2.397370	-0.509394
F	-5.166214	0.347986	-0.712463
O	1.988622	-1.805705	0.577388
O	0.373411	3.248804	-0.333758
O	-0.060861	-4.521181	-0.395285
O	2.206089	-1.764787	-1.654681
O	-0.509739	-2.333338	-0.243628
O	4.750838	-1.167666	-0.214513
O	5.969227	0.584203	-0.222456
N	4.892737	0.036899	-0.241283
C	2.457459	0.246070	-0.408437
C	1.601201	-3.178564	0.553851
C	1.436936	2.411766	-0.325562
C	3.702828	0.850597	-0.289925
C	1.318027	1.030910	-0.427376
C	2.687070	3.013931	-0.222378
C	2.244706	-1.225003	-0.581386
C	-0.899097	2.749999	-0.251089
C	3.819824	2.231898	-0.204608
C	-3.522964	1.899017	-0.070211
C	1.568993	-3.661049	1.991492
C	-1.408055	2.314792	0.965975
C	-1.698227	2.742007	-1.381460
C	0.224994	-3.276728	-0.083654
C	-2.722442	1.887410	1.061590
C	-3.012156	2.321757	-1.292362
C	-4.954558	1.464275	-0.003358
C	-1.361683	-4.803741	-0.955237
C	-1.446708	-6.288228	-1.192436
H	2.320331	-3.766937	-0.021500
H	0.349178	0.557503	-0.529163
H	2.766659	4.089938	-0.149098
H	4.787365	2.703787	-0.114288
H	1.310766	-4.717562	2.024490
H	0.840833	-3.107831	2.584300
H	2.552830	-3.545424	2.444013
H	-1.291376	3.079495	-2.325208
H	-3.100337	1.557854	2.019436
H	-3.625644	2.328949	-2.183561
H	-1.477675	-4.248966	-1.887458
H	-2.133419	-4.471908	-0.259065
H	-0.680553	-6.631166	-1.887589
H	-2.418241	-6.519134	-1.628421
H	-1.355807	-6.851757	-0.264037

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	1.720457
F2	C29	1.334134
F3	C29	1.338990
F4	C29	1.339302
O5	C14	1.426671
O5	C19	1.321193
O6	C15	1.353435
O6	C20	1.369276
O7	C26	1.314340
O7	C30	1.444134
O8	C19	1.202007
O9	C26	1.206403
O10	N12	1.213190
O11	N12	1.207778
N12	C16	1.442343
C13	C17	1.383704
C13	C16	1.389403
C13	C19	1.496406
C14	C26	1.519867
C14	C23	1.516786
C14	H32	1.092868
C15	C17	1.389701
C15	C18	1.391433
C16	C21	1.388870
C17	H33	1.083117
C18	C21	1.376598
C18	H34	1.081432
C20	C24	1.389132
C20	C25	1.384345
C21	H35	1.080265
C22	C29	1.497642
C22	C27	1.386342
C22	C28	1.390427
C23	H38	1.089073
C23	H37	1.089811
C23	H36	1.088113
C24	C27	1.385428
C25	C28	1.382374
C25	H39	1.081705
C27	H40	1.081148
C28	H41	1.081968
C30	C31	1.505721
C30	H42	1.090993
C30	H43	1.091029
C31	H44	1.089880
C31	H45	1.089622
C31	H46	1.089841

Solvation input


CPCM Dielectric	-0.04349118Eh
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	-2074.25702673	Eh
Nuclear Repulsion	3347.73661084	Eh
Electronic Energy	-5421.99363756	Eh
One Electron Energy	-9509.56428047	Eh
Two Electron Energy	4087.57064291	Eh
Potential Energy	-4141.79207732	Eh
Kinetic Energy	2067.53505059	Eh
Virial Ratio	2.00325120
Dispersion correction	-0.023641785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.25128	-16.84936	-1.59808
y	-35.44249	35.67231	0.22982
z	-5.29939	5.65080	0.35141
μ [Debye]			4.19987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25702673	Eh
Final Single Point Energy	-2074.28066851
CPCM Dielectric	-0.04349118	Eh
Nuclear Repulsion	3347.73661084	Eh
Dispersion correction	-0.023641785	Eh

Report data

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