lactofen_CONF27_water

Title:	lactofen_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363080
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_CONF27_water
Cl	-0.348656	2.454575	-2.339527
F	-4.887169	-0.056012	1.201593
F	-5.456338	1.227488	-0.426163
F	-4.378499	-0.589478	-0.819258
O	1.894396	-1.783332	0.957176
O	0.431559	3.175053	0.406677
O	-0.759143	-3.923485	-0.019317
O	2.539405	-1.719349	-1.192369
O	-0.516506	-1.702833	-0.132317
O	4.992455	-1.044351	0.244736
O	6.082484	0.700040	-0.332890
N	5.060423	0.136851	-0.018962
C	2.619113	0.261061	0.122523
C	1.251075	-3.048652	0.810009
C	1.540162	2.398651	0.307967
C	3.845584	0.910036	0.062873
C	1.468585	1.012236	0.267873
C	2.769647	3.044283	0.248166
C	2.392943	-1.198820	-0.119459
C	-0.785657	2.548391	0.317366
C	3.922250	2.295109	0.132808
C	-3.181524	1.183473	0.150013
C	1.111990	-3.647933	2.195981
C	-1.267814	2.135506	-0.921161
C	-1.517460	2.306215	1.463133
C	-0.104247	-2.798159	0.160715
C	-2.462546	1.448124	-1.009219
C	-2.723783	1.628590	1.380981
C	-4.475233	0.439117	0.032389
C	-2.107492	-3.861427	-0.534573
C	-3.105717	-3.538862	0.551803
H	1.840465	-3.714168	0.173917
H	0.517448	0.502514	0.320620
H	2.823654	4.123382	0.295464
H	4.878129	2.798181	0.107629
H	0.491635	-3.028129	2.842701
H	2.095526	-3.756029	2.650741
H	0.667179	-4.638331	2.134086
H	-1.136137	2.633397	2.420994
H	-2.814768	1.118776	-1.977821
H	-3.279329	1.439724	2.288410
H	-2.285144	-4.854272	-0.941848
H	-2.160054	-3.146083	-1.355602
H	-4.110041	-3.584796	0.130267
H	-2.963640	-2.541613	0.966416
H	-3.053772	-4.264060	1.363492

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	1.720005
F2	C29	1.334872
F3	C29	1.339539
F4	C29	1.338905
O5	C14	1.427079
O5	C19	1.322629
O6	C15	1.357035
O6	C20	1.371968
O7	C26	1.314404
O7	C30	1.444779
O8	C19	1.201473
O9	C26	1.206468
O10	N12	1.212186
O11	N12	1.208446
N12	C16	1.442340
C13	C17	1.381704
C13	C16	1.388869
C13	C19	1.496984
C14	C26	1.523557
C14	C23	1.516378
C14	H32	1.093117
C15	C17	1.388840
C15	C18	1.389982
C16	C21	1.388955
C17	H33	1.080398
C18	C21	1.379515
C18	H34	1.081484
C20	C25	1.380930
C20	C24	1.391725
C21	H35	1.080472
C22	C29	1.497192
C22	C28	1.386700
C22	C27	1.389528
C23	H37	1.088960
C23	H36	1.089607
C23	H38	1.087463
C24	C27	1.381171
C25	H39	1.081644
C25	C28	1.386052
C27	H40	1.081998
C28	H41	1.080615
C30	H43	1.090215
C30	H42	1.087738
C30	C31	1.510203
C31	H45	1.089310
C31	H46	1.089702
C31	H44	1.090169

Solvation input


CPCM Dielectric	-0.04232428Eh
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	-2074.25343945	Eh
Nuclear Repulsion	3472.67579498	Eh
Electronic Energy	-5546.92923443	Eh
One Electron Energy	-9759.43127505	Eh
Two Electron Energy	4212.50204062	Eh
Potential Energy	-4141.79968471	Eh
Kinetic Energy	2067.54624525	Eh
Virial Ratio	2.00324404
Dispersion correction	-0.026928213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.49446	-8.97438	-2.47992
y	-23.98913	24.24033	0.25119
z	14.02641	-11.93809	2.08832
μ [Debye]			8.26543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25343945	Eh
Final Single Point Energy	-2074.28036767
CPCM Dielectric	-0.04232428	Eh
Nuclear Repulsion	3472.67579498	Eh
Dispersion correction	-0.026928213	Eh

Report data

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