lactofen_CONF71_water

Title:	lactofen_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363046
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_CONF71_water
Cl	-0.366736	2.937226	-2.149368
F	-5.698058	2.644169	-0.552883
F	-5.105542	0.739036	-1.343676
F	-5.577970	0.934840	0.745352
O	2.182084	-1.966452	0.885603
O	0.339042	3.087807	0.708947
O	0.125640	-4.721242	0.030067
O	2.062299	-1.737282	-1.342756
O	-0.381811	-2.565007	0.367486
O	4.773209	-1.167593	-0.266890
O	5.922835	0.627976	-0.356939
N	4.876799	0.040043	-0.221140
C	2.442215	0.175658	0.024262
C	1.855196	-3.352690	0.799429
C	1.406257	2.289981	0.466253
C	3.678938	0.808653	0.012075
C	1.298382	0.920567	0.253338
C	2.648225	2.917159	0.464354
C	2.243042	-1.283454	-0.244594
C	-0.930611	2.636523	0.467947
C	3.784464	2.175538	0.234592
C	-3.549443	1.880676	-0.001270
C	2.067107	-3.953167	2.176470
C	-1.408605	2.550921	-0.835836
C	-1.758239	2.330190	1.531042
C	0.403375	-3.480531	0.368092
C	-2.716990	2.175712	-1.074333
C	-3.072951	1.957264	1.299469
C	-4.982201	1.543274	-0.282417
C	-1.229030	-5.052180	-0.341947
C	-2.130710	-5.207271	0.858788
H	2.503100	-3.850298	0.073256
H	0.335975	0.423692	0.269499
H	2.718559	3.982144	0.638463
H	4.746471	2.666879	0.232497
H	3.101038	-3.812667	2.488063
H	1.871940	-5.023142	2.149877
H	1.410257	-3.499814	2.918438
H	-1.376953	2.397041	2.541108
H	-3.072889	2.124155	-2.094712
H	-3.706663	1.730632	2.145047
H	-1.135101	-5.994441	-0.877269
H	-1.610923	-4.306202	-1.039730
H	-1.744486	-5.953371	1.552979
H	-3.108808	-5.546722	0.517341
H	-2.275823	-4.271452	1.396290

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	1.720491
F2	C29	1.340736
F3	C29	1.337267
F4	C29	1.334707
O5	C14	1.426863
O5	C19	1.321948
O6	C15	1.354391
O6	C20	1.368852
O7	C30	1.443276
O7	C26	1.315584
O8	C19	1.201910
O9	C26	1.206110
O10	N12	1.212934
O11	N12	1.207600
N12	C16	1.442228
C13	C17	1.384095
C13	C16	1.389358
C13	C19	1.496984
C14	C23	1.517142
C14	C26	1.519927
C14	H32	1.093033
C15	C17	1.390059
C15	C18	1.391345
C16	C21	1.388893
C17	H33	1.083224
C18	H34	1.081413
C18	C21	1.376165
C20	C25	1.381658
C20	C24	1.391279
C21	H35	1.080221
C22	C29	1.498559
C22	C28	1.387383
C22	C27	1.389780
C23	H36	1.088965
C23	H38	1.089724
C23	H37	1.087954
C24	C27	1.381859
C25	H39	1.081703
C25	C28	1.386062
C27	H40	1.081894
C28	H41	1.080720
C30	H42	1.087772
C30	H43	1.090517
C30	C31	1.509584
C31	H46	1.088909
C31	H44	1.089833
C31	H45	1.090178

Solvation input


CPCM Dielectric	-0.04369161Eh
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	-2074.25588712	Eh
Nuclear Repulsion	3340.61796388	Eh
Electronic Energy	-5414.87385100	Eh
One Electron Energy	-9495.34147471	Eh
Two Electron Energy	4080.46762371	Eh
Potential Energy	-4141.78847937	Eh
Kinetic Energy	2067.53259225	Eh
Virial Ratio	2.00325184
Dispersion correction	-0.023872262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.01381	-16.44080	-1.42699
y	-36.23475	36.12591	-0.10883
z	16.35926	-14.17740	2.18186
μ [Debye]			6.63242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25588712	Eh
Final Single Point Energy	-2074.27975938
CPCM Dielectric	-0.04369161	Eh
Nuclear Repulsion	3340.61796388	Eh
Dispersion correction	-0.023872262	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License