lactofen_CONF217_water

Title:	lactofen_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363108
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_CONF217_water
Cl	-1.209842	3.793238	-2.058754
F	-5.654174	1.690871	-0.364362
F	-5.047819	0.095821	0.946102
F	-5.462077	2.043498	1.747857
O	2.145794	-2.135416	0.603690
O	0.454398	3.013174	0.176833
O	0.126996	-4.768371	-0.641548
O	2.347346	-1.796592	-1.603077
O	-0.342387	-2.613049	-0.260955
O	4.876016	-1.360507	-0.039742
O	6.047234	0.369564	0.393613
N	4.990479	-0.172602	0.175985
C	2.563851	0.041003	-0.107586
C	1.799514	-3.504763	0.397236
C	1.517442	2.177822	0.174440
C	3.792327	0.630448	0.167860
C	1.420022	0.819841	-0.107228
C	2.750932	2.764523	0.437481
C	2.380132	-1.400254	-0.469390
C	-0.821425	2.541836	0.291271
C	3.888445	1.990168	0.432676
C	-3.472638	1.787764	0.528943
C	1.831917	-4.188372	1.751118
C	-1.736555	2.890968	-0.691664
C	-1.230469	1.800621	1.390242
C	0.408392	-3.556795	-0.214423
C	-3.067693	2.524556	-0.572640
C	-2.554071	1.421760	1.507865
C	-4.909711	1.405501	0.706278
C	-1.185395	-5.005432	-1.195379
C	-1.265265	-6.458333	-1.582307
H	2.515942	-3.981956	-0.276340
H	0.464718	0.362349	-0.332026
H	2.813412	3.823821	0.645795
H	4.843378	2.449458	0.642611
H	1.109507	-3.751120	2.440406
H	2.827684	-4.107176	2.185091
H	1.605065	-5.246837	1.638974
H	-0.517126	1.533461	2.159688
H	-3.764217	2.816687	-1.346154
H	-2.859937	0.849220	2.374054
H	-1.330750	-4.359742	-2.062277
H	-1.941483	-4.755400	-0.450271
H	-1.135242	-7.113266	-0.721526
H	-0.522178	-6.717397	-2.336239
H	-2.249792	-6.655403	-2.004659

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	1.720597
F2	C29	1.334890
F3	C29	1.338600
F4	C29	1.340535
O5	C14	1.427461
O5	C19	1.321695
O6	C15	1.351992
O6	C20	1.364910
O7	C26	1.315118
O7	C30	1.444056
O8	C19	1.201418
O9	C26	1.206852
O10	N12	1.212748
O11	N12	1.207492
N12	C16	1.442402
C13	C17	1.383811
C13	C16	1.390133
C13	C19	1.497290
C14	C26	1.520544
C14	C23	1.517026
C14	H32	1.093017
C15	C17	1.390302
C15	C18	1.391009
C16	C21	1.388598
C17	H33	1.082792
C18	C21	1.376076
C18	H34	1.081393
C20	C25	1.387247
C20	C24	1.387630
C21	H35	1.080239
C22	C29	1.497582
C22	C28	1.391407
C22	C27	1.385759
C23	H37	1.089255
C23	H36	1.090038
C23	H38	1.088295
C24	C27	1.385768
C25	C28	1.381772
C25	H39	1.082719
C27	H40	1.081115
C28	H41	1.082423
C30	C31	1.505661
C30	H42	1.090668
C30	H43	1.090583
C31	H44	1.089398
C31	H45	1.089819
C31	H46	1.089271

Solvation input


CPCM Dielectric	-0.04427722Eh
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	-2074.25662751	Eh
Nuclear Repulsion	3295.16264316	Eh
Electronic Energy	-5369.41927067	Eh
One Electron Energy	-9403.99733606	Eh
Two Electron Energy	4034.57806538	Eh
Potential Energy	-4141.78302752	Eh
Kinetic Energy	2067.52640000	Eh
Virial Ratio	2.00325521
Dispersion correction	-0.022949876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.65557	-19.88347	-1.22790
y	-41.59091	41.21646	-0.37444
z	3.23416	-1.69276	1.54140
μ [Debye]			5.09873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25662751	Eh
Final Single Point Energy	-2074.27957739
CPCM Dielectric	-0.04427722	Eh
Nuclear Repulsion	3295.16264316	Eh
Dispersion correction	-0.022949876	Eh

Report data

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