lactofen_CONF81_water

Title:	lactofen_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363037
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_CONF81_water
Cl	-0.740902	1.327007	2.482672
F	-5.067301	-0.387666	-0.300318
F	-5.802891	1.439828	0.552655
F	-5.562239	1.268277	-1.579511
O	2.589859	-2.039988	0.139069
O	0.199353	2.977087	0.226002
O	0.102489	-2.527567	0.579819
O	1.733559	-1.651257	-1.893344
O	0.162175	-4.548378	-0.394027
O	4.816374	-0.932706	-1.186362
O	5.896686	0.546571	-0.087708
N	4.872953	0.091819	-0.539763
C	2.424427	0.179097	-0.539973
C	2.223104	-3.418784	0.051788
C	1.304555	2.219797	0.031375
C	3.642029	0.807445	-0.310381
C	1.250667	0.894732	-0.383216
C	2.525742	2.842680	0.266237
C	2.248789	-1.265490	-0.877242
C	-1.043921	2.431444	0.044647
C	3.695053	2.135706	0.089346
C	-3.609555	1.458753	-0.277718
C	2.814287	-4.122632	1.256302
C	-1.627138	1.660712	1.046535
C	-1.737980	2.698643	-1.119229
C	0.708565	-3.561767	0.034561
C	-2.910403	1.172676	0.889594
C	-3.027336	2.217321	-1.281419
C	-5.010342	0.947026	-0.408384
C	-1.337605	-2.463897	0.562057
C	-1.853754	-1.983805	-0.773054
H	2.615537	-3.860810	-0.866546
H	0.303712	0.405140	-0.572055
H	2.556753	3.878697	0.574756
H	4.642358	2.630034	0.249584
H	3.898817	-4.023230	1.249974
H	2.577506	-5.183997	1.212459
H	2.427756	-3.719784	2.191696
H	-1.274841	3.295032	-1.894013
H	-3.353390	0.578674	1.679147
H	-3.556973	2.447602	-2.194761
H	-1.585322	-1.755546	1.350829
H	-1.758713	-3.431842	0.835794
H	-1.465645	-0.994981	-1.019951
H	-2.939425	-1.912569	-0.724919
H	-1.604987	-2.669567	-1.582462

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	1.720251
F2	C29	1.340271
F3	C29	1.339621
F4	C29	1.333916
O5	C14	1.429407
O5	C19	1.322522
O6	C15	1.353824
O6	C20	1.369798
O7	C30	1.441610
O7	C26	1.316892
O8	C19	1.202806
O9	C26	1.206495
O10	N12	1.212824
O11	N12	1.207966
N12	C16	1.442190
C13	C16	1.389276
C13	C17	1.383625
C13	C19	1.493797
C14	C23	1.515174
C14	C26	1.521371
C14	H32	1.092121
C15	C18	1.390842
C15	C17	1.389456
C16	C21	1.388118
C17	H33	1.082628
C18	C21	1.377821
C18	H34	1.081424
C20	C24	1.392103
C20	C25	1.381203
C21	H35	1.080474
C22	C29	1.497045
C22	C27	1.390421
C22	C28	1.386297
C23	H36	1.089094
C23	H38	1.089337
C23	H37	1.088340
C24	C27	1.381875
C25	C28	1.385791
C25	H39	1.081882
C27	H40	1.082806
C28	H41	1.080619
C30	H42	1.088708
C30	H43	1.090496
C30	C31	1.509775
C31	H46	1.089631
C31	H45	1.089070
C31	H44	1.090578

Solvation input


CPCM Dielectric	-0.04643365Eh
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	-2074.25518876	Eh
Nuclear Repulsion	3473.30618466	Eh
Electronic Energy	-5547.56137341	Eh
One Electron Energy	-9758.43783901	Eh
Two Electron Energy	4210.87646559	Eh
Potential Energy	-4141.79126412	Eh
Kinetic Energy	2067.53607536	Eh
Virial Ratio	2.00324982
Dispersion correction	-0.029116555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.14057	-19.55430	-1.41373
y	-17.60163	20.12114	2.51951
z	-1.54292	2.71613	1.17321
μ [Debye]			7.92575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25518876	Eh
Final Single Point Energy	-2074.28430531
CPCM Dielectric	-0.04643365	Eh
Nuclear Repulsion	3473.30618466	Eh
Dispersion correction	-0.029116555	Eh

Report data

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