lactofen_CONF371_water

Title:	lactofen_CONF371_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363066
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_CONF371_water
Cl	-2.813475	2.008280	-2.823742
F	-4.262909	5.940489	0.941753
F	-5.937774	4.663779	0.517093
F	-5.007060	4.609020	2.455002
O	2.583021	-2.656627	0.821545
O	-1.214258	0.772849	-0.756950
O	2.808603	-5.986191	-0.346632
O	3.043187	-2.465445	-1.363562
O	1.059411	-4.588447	-0.314485
O	4.684375	-0.714100	0.418078
O	4.804108	1.396297	0.706841
N	4.189032	0.392673	0.437994
C	2.055793	-0.634666	-0.209550
C	3.087100	-3.992436	0.841322
C	0.102853	0.739946	-0.440074
C	2.784439	0.504131	0.123491
C	0.708914	-0.511180	-0.488809
C	0.838656	1.877671	-0.128541
C	2.649625	-2.004231	-0.325714
C	-2.027652	1.748430	-0.261695
C	2.182770	1.753169	0.156263
C	-3.817336	3.650396	0.664197
C	3.066078	-4.459158	2.284315
C	-2.877539	2.399571	-1.148772
C	-2.075682	2.052298	1.089127
C	2.193721	-4.870936	-0.017596
C	-3.777375	3.344944	-0.690064
C	-2.964965	3.006110	1.551234
C	-4.758269	4.711015	1.146665
C	2.078894	-6.965696	-1.115351
C	3.013209	-8.111343	-1.403567
H	4.109757	-4.010977	0.456868
H	0.119673	-1.383962	-0.741705
H	0.383694	2.858533	-0.112026
H	2.753686	2.637566	0.398404
H	2.054607	-4.463281	2.689714
H	3.689073	-3.808859	2.896779
H	3.469516	-5.467594	2.353430
H	-1.426621	1.538516	1.786554
H	-4.430534	3.838128	-1.397795
H	-2.982997	3.226332	2.609164
H	1.725429	-6.506692	-2.039781
H	1.211276	-7.297875	-0.543062
H	2.484079	-8.857351	-1.995664
H	3.356147	-8.594386	-0.488746
H	3.881852	-7.787042	-1.976494

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	1.721260
F2	C29	1.341259
F3	C29	1.337843
F4	C29	1.335682
O5	C19	1.321461
O5	C14	1.427891
O6	C15	1.355092
O6	C20	1.363322
O7	C26	1.315347
O7	C30	1.443203
O8	C19	1.201972
O9	C26	1.206069
O10	N12	1.212727
O11	N12	1.207418
N12	C16	1.443682
C13	C19	1.497277
C13	C16	1.392372
C13	C17	1.381057
C14	H32	1.092692
C14	C23	1.516740
C14	C26	1.519088
C15	C17	1.391043
C15	C18	1.390279
C16	C21	1.386786
C17	H33	1.083010
C18	H34	1.081366
C18	C21	1.379586
C20	C25	1.385411
C20	C24	1.390395
C21	H35	1.080155
C22	C28	1.388696
C22	C29	1.497679
C22	C27	1.388856
C23	H36	1.089697
C23	H37	1.089093
C23	H38	1.088339
C24	C27	1.383419
C25	C28	1.383519
C25	H39	1.082431
C27	H40	1.082003
C28	H41	1.080758
C30	C31	1.506161
C30	H42	1.090960
C30	H43	1.091155
C31	H46	1.089934
C31	H45	1.089878
C31	H44	1.089534

Solvation input


CPCM Dielectric	-0.04622116Eh
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	-2074.25689572	Eh
Nuclear Repulsion	3169.48641609	Eh
Electronic Energy	-5243.74331182	Eh
One Electron Energy	-9152.22511673	Eh
Two Electron Energy	3908.48180491	Eh
Potential Energy	-4141.77560012	Eh
Kinetic Energy	2067.51870439	Eh
Virial Ratio	2.00325907
Dispersion correction	-0.022284059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.19344	-38.01886	-0.82542
y	-58.88131	58.09184	-0.78947
z	4.01586	-2.67828	1.33758
μ [Debye]			4.47076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25689572	Eh
Final Single Point Energy	-2074.27917978
CPCM Dielectric	-0.04622116	Eh
Nuclear Repulsion	3169.48641609	Eh
Dispersion correction	-0.022284059	Eh

Report data

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