lactofen_CONF445_water

Title:	lactofen_CONF445_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363061
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_CONF445_water
Cl	-2.782133	0.531578	2.451628
F	-6.045138	3.880050	-0.918333
F	-5.367548	4.814977	0.893370
F	-4.547478	5.416443	-1.000724
O	3.458288	-2.527258	0.325741
O	-1.121266	0.263464	0.103780
O	1.772285	-4.445981	0.063106
O	3.022384	-2.459827	-1.875279
O	3.310144	-6.050926	-0.189363
O	4.968715	-0.378157	-0.818572
O	4.908773	1.717064	-0.421582
N	4.372330	0.642105	-0.545958
C	2.302422	-0.675158	-0.475498
C	4.051996	-3.822926	0.225906
C	0.211873	0.430113	-0.056267
C	2.944251	0.555344	-0.360193
C	0.930790	-0.729743	-0.330418
C	0.858628	1.652622	0.079201
C	2.996695	-1.967371	-0.779545
C	-1.988505	1.311279	0.001462
C	2.228124	1.709443	-0.080876
C	-3.892971	3.314157	-0.171247
C	4.805323	-4.077570	1.516862
C	-2.876701	1.523512	1.048459
C	-2.053927	2.104834	-1.133032
C	3.002127	-4.898842	0.000351
C	-3.838518	2.515545	0.962211
C	-3.002383	3.107853	-1.218312
C	-4.959192	4.359048	-0.294762
C	0.680395	-5.364251	-0.151286
C	-0.576615	-4.548344	-0.306091
H	4.746992	-3.856272	-0.617505
H	0.405938	-1.673068	-0.419884
H	0.317335	2.559237	0.311206
H	2.729175	2.661274	0.017483
H	5.586831	-3.330714	1.647403
H	5.282940	-5.054192	1.476972
H	4.142877	-4.051470	2.381644
H	-1.370133	1.935066	-1.954700
H	-4.525716	2.655588	1.785558
H	-3.037955	3.713761	-2.113060
H	0.616132	-6.039310	0.703605
H	0.871352	-5.959125	-1.045291
H	-0.519736	-3.889376	-1.172703
H	-0.783049	-3.947602	0.579589
H	-1.419673	-5.222237	-0.455463

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	1.720976
F2	C29	1.340731
F3	C29	1.336519
F4	C29	1.336404
O5	C14	1.428710
O5	C19	1.322195
O6	C20	1.363997
O6	C15	1.353014
O7	C30	1.442708
O7	C26	1.312072
O8	C19	1.201585
O9	C26	1.207544
O10	N12	1.212818
O11	N12	1.207799
N12	C16	1.442722
C13	C16	1.392614
C13	C19	1.498090
C13	C17	1.380363
C14	C23	1.516217
C14	C26	1.520097
C14	H32	1.093377
C15	C18	1.389666
C15	C17	1.391857
C16	C21	1.386651
C17	H33	1.083206
C18	C21	1.379990
C18	H34	1.081099
C20	C24	1.389294
C20	C25	1.386033
C21	H35	1.080143
C22	C29	1.497959
C22	C27	1.387614
C22	C28	1.389983
C23	H36	1.088848
C23	H37	1.087888
C23	H38	1.089662
C24	C27	1.384435
C25	H39	1.082374
C25	C28	1.383072
C27	H40	1.081551
C28	H41	1.081186
C30	H43	1.090681
C30	C31	1.506567
C30	H42	1.091180
C31	H44	1.090179
C31	H46	1.089583
C31	H45	1.089924

Solvation input


CPCM Dielectric	-0.04702109Eh
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	-2074.25542068	Eh
Nuclear Repulsion	3237.16211501	Eh
Electronic Energy	-5311.41753569	Eh
One Electron Energy	-9286.28551167	Eh
Two Electron Energy	3974.86797597	Eh
Potential Energy	-4141.77542832	Eh
Kinetic Energy	2067.52000764	Eh
Virial Ratio	2.00325773
Dispersion correction	-0.023754071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.65768	-32.95593	-2.29825
y	-41.70961	42.70233	0.99272
z	-1.27797	2.17348	0.89551
μ [Debye]			6.75821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25542068	Eh
Final Single Point Energy	-2074.27917475
CPCM Dielectric	-0.04702109	Eh
Nuclear Repulsion	3237.16211501	Eh
Dispersion correction	-0.023754071	Eh

Report data

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