lactofen_CONF148_water

Title:	lactofen_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363131
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_CONF148_water
Cl	-0.580034	2.315665	2.348499
F	-5.779008	1.710338	-0.108836
F	-5.134762	-0.027807	-1.193460
F	-5.055905	-0.009010	0.955835
O	2.150713	-1.918445	-1.090481
O	0.285171	3.028198	-0.378861
O	-0.235553	-2.301734	-0.170112
O	2.362577	-1.836019	1.143311
O	0.077155	-4.490342	0.199501
O	4.919687	-1.109915	-0.182005
O	6.012934	0.698654	0.123436
N	4.981743	0.094517	-0.049392
C	2.538892	0.161199	-0.128873
C	1.709766	-3.281053	-1.071121
C	1.400070	2.263661	-0.291884
C	3.749569	0.839518	-0.117524
C	1.359359	0.876691	-0.227666
C	2.616321	2.940274	-0.279098
C	2.388989	-1.315479	0.059983
C	-0.948030	2.433319	-0.316373
C	3.790949	2.226026	-0.194747
C	-3.469038	1.301735	-0.195971
C	2.792581	-4.268441	-0.687437
C	-1.489611	2.066534	0.910051
C	-1.667984	2.233625	-1.480063
C	0.434142	-3.431253	-0.253467
C	-2.751088	1.500512	0.975159
C	-2.932917	1.674197	-1.422258
C	-4.856771	0.737974	-0.133712
C	-1.457772	-2.243369	0.592248
C	-2.656680	-2.554875	-0.266527
H	1.423490	-3.464857	-2.110481
H	0.417118	0.344778	-0.247151
H	2.638765	4.019813	-0.339146
H	4.733331	2.754291	-0.197584
H	3.031852	-4.255792	0.373029
H	3.698281	-4.057260	-1.254398
H	2.474058	-5.274487	-0.954416
H	-1.238076	2.522872	-2.429745
H	-3.153239	1.220642	1.939192
H	-3.482962	1.531628	-2.342277
H	-1.498522	-1.219384	0.960438
H	-1.393396	-2.907968	1.453671
H	-2.722511	-1.877944	-1.118285
H	-3.560331	-2.432909	0.330420
H	-2.638425	-3.580141	-0.635089

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	1.720038
F2	C29	1.340385
F3	C29	1.336699
F4	C29	1.335946
O5	C14	1.432309
O5	C19	1.320572
O6	C15	1.354652
O6	C20	1.370610
O7	C30	1.441672
O7	C26	1.315771
O8	C19	1.202189
O9	C26	1.205939
O10	N12	1.213299
O11	N12	1.207562
N12	C16	1.441500
C13	C16	1.387798
C13	C17	1.383108
C13	C19	1.496234
C14	C23	1.514806
C14	H32	1.093621
C14	C26	1.522608
C15	C18	1.391846
C15	C17	1.389053
C16	C21	1.389273
C17	H33	1.082187
C18	H34	1.081441
C18	C21	1.377322
C20	C25	1.382890
C20	C24	1.389949
C21	H35	1.080350
C22	C29	1.499168
C22	C27	1.387988
C22	C28	1.389220
C23	H36	1.087198
C23	H37	1.089190
C23	H38	1.088514
C24	C27	1.384176
C25	H39	1.081841
C25	C28	1.384325
C27	H40	1.081394
C28	H41	1.081347
C30	H42	1.088931
C30	H43	1.089902
C30	C31	1.507286
C31	H46	1.089652
C31	H44	1.089982
C31	H45	1.089865

Solvation input


CPCM Dielectric	-0.04696887Eh
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	-2074.25204745	Eh
Nuclear Repulsion	3467.56903310	Eh
Electronic Energy	-5541.82108055	Eh
One Electron Energy	-9747.00449081	Eh
Two Electron Energy	4205.18341026	Eh
Potential Energy	-4141.78830593	Eh
Kinetic Energy	2067.53625849	Eh
Virial Ratio	2.00324821
Dispersion correction	-0.028584124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.63405	-16.70690	-2.07286
y	-20.88982	23.28195	2.39213
z	-9.20436	7.16115	-2.04320
μ [Debye]			9.57610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25204745	Eh
Final Single Point Energy	-2074.28063157
CPCM Dielectric	-0.04696887	Eh
Nuclear Repulsion	3467.5690331	Eh
Dispersion correction	-0.028584124	Eh

Report data

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