lactofen_CONF100_water

Title:	lactofen_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363142
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_CONF100_water
Cl	-0.463770	1.623712	-2.570440
F	-5.739340	1.433950	0.761882
F	-5.431516	0.671563	-1.226367
F	-4.818375	-0.485531	0.476788
O	2.316296	-1.958411	-0.427335
O	0.233969	3.105709	-0.108901
O	-0.247800	-2.569716	-0.264125
O	1.846417	-1.646216	1.741562
O	0.216256	-4.421068	0.914248
O	5.896814	0.568028	-0.056045
O	4.769006	-1.055992	0.749626
N	4.856166	0.064777	0.293435
C	2.415279	0.218844	0.387141
C	1.967811	-3.348810	-0.343592
C	1.332210	2.320873	0.004033
C	3.642084	0.833413	0.173844
C	1.257422	0.969252	0.315571
C	2.562429	2.935927	-0.201252
C	2.208435	-1.232912	0.671424
C	-1.005190	2.521827	-0.086999
C	3.717859	2.190467	-0.112540
C	-3.532595	1.406030	-0.047135
C	3.002986	-4.180042	0.379916
C	-1.467318	1.803979	-1.184871
C	-1.807052	2.678433	1.027874
C	0.553980	-3.507230	0.204890
C	-2.728956	1.238560	-1.166331
C	-3.076057	2.125858	1.048195
C	-4.883089	0.761885	-0.011325
C	-1.620339	-2.529510	0.174787
C	-1.761249	-1.798905	1.488191
H	1.931671	-3.663639	-1.389669
H	0.305153	0.485795	0.492078
H	2.611454	3.992360	-0.427127
H	4.672439	2.673907	-0.261248
H	2.785647	-5.236294	0.230410
H	3.041306	-3.987795	1.449467
H	3.987211	-3.991582	-0.046614
H	-1.438083	3.237803	1.876985
H	-3.069937	0.679973	-2.027444
H	-3.690037	2.260244	1.927574
H	-2.025558	-3.539847	0.229748
H	-2.144927	-1.999730	-0.618571
H	-1.215485	-2.289187	2.293502
H	-2.813141	-1.782042	1.770490
H	-1.420332	-0.765889	1.411440

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	1.720292
F2	C29	1.335173
F3	C29	1.336135
F4	C29	1.341078
O5	C14	1.435850
O5	C19	1.321081
O6	C15	1.354568
O6	C20	1.370005
O7	C30	1.441570
O7	C26	1.319757
O8	C19	1.202943
O9	C26	1.205133
O10	N12	1.207620
O11	N12	1.213190
N12	C16	1.441908
C13	C16	1.388611
C13	C17	1.381618
C13	C19	1.493719
C14	C26	1.524745
C14	H32	1.093024
C14	C23	1.511952
C15	C17	1.389075
C15	C18	1.390637
C16	C21	1.389012
C17	H33	1.082452
C18	C21	1.377897
C18	H34	1.081422
C20	C24	1.390752
C20	C25	1.382190
C21	H35	1.080301
C22	C29	1.496676
C22	C27	1.387977
C22	C28	1.387922
C23	H36	1.088695
C23	H37	1.087367
C23	H38	1.089102
C24	C27	1.382669
C25	C28	1.384242
C25	H39	1.081676
C27	H40	1.081574
C28	H41	1.080897
C30	H42	1.089956
C30	H43	1.088704
C30	C31	1.509526
C31	H46	1.090522
C31	H45	1.089245
C31	H44	1.089385

Solvation input


CPCM Dielectric	-0.04681060Eh
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	-2074.25303843	Eh
Nuclear Repulsion	3488.01618461	Eh
Electronic Energy	-5562.26922305	Eh
One Electron Energy	-9788.20583377	Eh
Two Electron Energy	4225.93661072	Eh
Potential Energy	-4141.80860610	Eh
Kinetic Energy	2067.55556767	Eh
Virial Ratio	2.00323932
Dispersion correction	-0.029324043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.12758	-18.86643	-1.73885
y	-17.13594	19.63745	2.50151
z	10.09998	-11.15833	-1.05834
μ [Debye]			8.19755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25303843	Eh
Final Single Point Energy	-2074.28236248
CPCM Dielectric	-0.0468106	Eh
Nuclear Repulsion	3488.01618461	Eh
Dispersion correction	-0.029324043	Eh

Report data

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