lactofen_CONF99_water

Title:	lactofen_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363021
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_CONF99_water
Cl	-0.440161	3.013194	-2.049299
F	-5.264453	1.112971	-1.590343
F	-4.769849	-0.624948	-0.426385
F	-5.708576	1.062585	0.512726
O	2.332983	-2.069185	0.642541
O	0.268906	2.859455	0.794833
O	-0.187562	-2.316464	0.306363
O	2.201645	-1.696618	-1.567469
O	-0.143530	-4.530697	-0.036970
O	4.915832	-1.087059	-0.415458
O	6.005615	0.742105	-0.262507
N	4.975381	0.111720	-0.241138
C	2.534873	0.127946	-0.071854
C	1.898484	-3.422385	0.499160
C	1.388999	2.150888	0.512057
C	3.740260	0.812144	0.009094
C	1.354432	0.803771	0.177260
C	2.598769	2.833262	0.593825
C	2.382213	-1.314678	-0.442731
C	-0.952723	2.313174	0.497900
C	3.773888	2.161651	0.339561
C	-3.451886	1.292922	-0.095483
C	2.221718	-4.139380	1.795468
C	-1.423300	2.338379	-0.808722
C	-1.726401	1.764776	1.505434
C	0.404541	-3.485552	0.215278
C	-2.675505	1.831481	-1.110901
C	-2.978899	1.255356	1.210856
C	-4.799259	0.715717	-0.404006
C	-1.615269	-2.218717	0.120009
C	-2.346318	-2.462634	1.417447
H	2.418298	-3.907945	-0.330468
H	0.415566	0.269107	0.120883
H	2.615789	3.882859	0.853344
H	4.711805	2.694019	0.402362
H	3.294733	-4.111776	1.978626
H	1.923661	-5.183080	1.724075
H	1.706941	-3.689325	2.643728
H	-1.348568	1.742063	2.518763
H	-3.024814	1.865348	-2.133487
H	-3.571181	0.828787	2.009162
H	-1.939198	-2.902359	-0.665051
H	-1.771414	-1.200297	-0.232736
H	-3.413070	-2.305552	1.261825
H	-2.016670	-1.770544	2.192615
H	-2.210736	-3.482112	1.778405

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	1.720747
F2	C29	1.334770
F3	C29	1.341174
F4	C29	1.337001
O5	C14	1.428460
O5	C19	1.322694
O6	C15	1.355226
O6	C20	1.370755
O7	C30	1.443132
O7	C26	1.313640
O8	C19	1.201465
O9	C26	1.206789
O10	N12	1.212850
O11	N12	1.207983
N12	C16	1.441781
C13	C16	1.388394
C13	C17	1.382837
C13	C19	1.497337
C14	C23	1.516238
C14	C26	1.521987
C14	H32	1.092821
C15	C18	1.391353
C15	C17	1.388527
C16	C21	1.389787
C17	H33	1.081903
C18	C21	1.377177
C18	H34	1.081339
C20	C25	1.383634
C20	C24	1.389006
C21	H35	1.080300
C22	C28	1.389838
C22	C27	1.387043
C22	C29	1.497921
C23	H36	1.088885
C23	H38	1.089537
C23	H37	1.087770
C24	C27	1.384296
C25	H39	1.081716
C25	C28	1.383848
C27	H40	1.081132
C28	H41	1.081689
C30	C31	1.509064
C30	H42	1.090236
C30	H43	1.089031
C31	H46	1.089958
C31	H44	1.089428
C31	H45	1.090203

Solvation input


CPCM Dielectric	-0.04678143Eh
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	-2074.25448459	Eh
Nuclear Repulsion	3459.81939796	Eh
Electronic Energy	-5534.07388255	Eh
One Electron Energy	-9731.10903736	Eh
Two Electron Energy	4197.03515481	Eh
Potential Energy	-4141.79153759	Eh
Kinetic Energy	2067.53705300	Eh
Virial Ratio	2.00324900
Dispersion correction	-0.028335362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.29430	-15.18427	-1.88997
y	-22.48312	24.52639	2.04327
z	17.98082	-15.45387	2.52695
μ [Debye]			9.55541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25448459	Eh
Final Single Point Energy	-2074.28281995
CPCM Dielectric	-0.04678143	Eh
Nuclear Repulsion	3459.81939796	Eh
Dispersion correction	-0.028335362	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License