lactofen_CONF153_water

Title:	lactofen_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363128
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_CONF153_water
Cl	-0.461977	2.522657	2.297727
F	-4.874896	-0.064650	1.189565
F	-5.729942	1.672558	0.258130
F	-5.161549	-0.019114	-0.940874
O	2.201949	-1.934267	-1.044370
O	0.297228	3.038647	-0.497664
O	-0.257069	-2.293943	-0.317698
O	2.237716	-1.799735	1.196172
O	0.017093	-4.474435	0.122024
O	4.887617	-1.126276	-0.010126
O	6.000433	0.687049	0.163867
N	4.963020	0.083774	0.031041
C	2.523245	0.166412	-0.107268
C	1.756853	-3.295375	-1.027489
C	1.406500	2.272053	-0.363000
C	3.739307	0.835182	-0.096186
C	1.352660	0.888557	-0.250069
C	2.627869	2.938851	-0.354220
C	2.354288	-1.305259	0.106939
C	-0.933690	2.454133	-0.352059
C	3.793851	2.217940	-0.221605
C	-3.431419	1.309306	-0.059474
C	2.801228	-4.275188	-0.533392
C	-1.424461	2.168134	0.916865
C	-1.693860	2.171879	-1.471443
C	0.416066	-3.424881	-0.317444
C	-2.673953	1.595816	1.068346
C	-2.948690	1.603601	-1.327477
C	-4.798036	0.720631	0.110520
C	-1.555316	-2.231337	0.305820
C	-2.652606	-2.579809	-0.668740
H	1.557748	-3.503878	-2.082440
H	0.405923	0.364587	-0.267156
H	2.660906	4.015422	-0.451095
H	4.740475	2.738363	-0.221308
H	2.949826	-4.241539	0.542977
H	3.752150	-4.075872	-1.025851
H	2.504196	-5.286064	-0.806512
H	-1.301600	2.396112	-2.454409
H	-3.039136	1.380491	2.063553
H	-3.529642	1.388135	-2.213531
H	-1.646728	-1.198816	0.639316
H	-1.578721	-2.872659	1.186701
H	-3.614307	-2.475223	-0.166760
H	-2.574075	-3.607489	-1.021899
H	-2.647575	-1.911895	-1.529941

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	1.720128
F2	C29	1.336754
F3	C29	1.340299
F4	C29	1.335962
O5	C14	1.432135
O5	C19	1.320746
O6	C15	1.355096
O6	C20	1.370407
O7	C30	1.441575
O7	C26	1.316105
O8	C19	1.201884
O9	C26	1.205767
O10	N12	1.213096
O11	N12	1.207398
N12	C16	1.441622
C13	C16	1.387870
C13	C17	1.382807
C13	C19	1.496745
C14	C23	1.514888
C14	H32	1.093635
C14	C26	1.522710
C15	C18	1.391560
C15	C17	1.389141
C16	C21	1.389505
C17	H33	1.082196
C18	C21	1.377249
C18	H34	1.081426
C20	C25	1.382225
C20	C24	1.390259
C21	H35	1.080249
C22	C29	1.497691
C22	C27	1.388460
C22	C28	1.388333
C23	H36	1.087099
C23	H37	1.089264
C23	H38	1.088436
C24	C27	1.382651
C25	H39	1.081837
C25	C28	1.385014
C27	H40	1.081740
C28	H41	1.081213
C30	H43	1.089859
C30	H42	1.088887
C30	C31	1.508392
C31	H44	1.089858
C31	H46	1.089863
C31	H45	1.089502

Solvation input


CPCM Dielectric	-0.04695004Eh
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	-2074.25214704	Eh
Nuclear Repulsion	3470.90800797	Eh
Electronic Energy	-5545.16015501	Eh
One Electron Energy	-9753.70123417	Eh
Two Electron Energy	4208.54107915	Eh
Potential Energy	-4141.80068488	Eh
Kinetic Energy	2067.54853784	Eh
Virial Ratio	2.00324230
Dispersion correction	-0.028600035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.06919	-16.05937	-1.99019
y	-21.43361	23.76058	2.32697
z	-11.35757	9.12933	-2.22824
μ [Debye]			9.62556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25214704	Eh
Final Single Point Energy	-2074.28074708
CPCM Dielectric	-0.04695004	Eh
Nuclear Repulsion	3470.90800797	Eh
Dispersion correction	-0.028600035	Eh

Report data

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