lactofen_CONF20_water

Title:	lactofen_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363118
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_CONF20_water
Cl	-0.410805	2.358473	2.421929
F	-4.971930	0.093319	0.652384
F	-5.649038	2.113266	0.921707
F	-5.557506	1.267120	-1.052784
O	1.986148	-1.819588	0.605194
O	0.354703	3.235595	-0.283763
O	-0.058643	-4.559595	-0.315917
O	2.187977	-1.778633	-1.628697
O	-0.510063	-2.365756	-0.199231
O	4.743616	-1.173109	-0.230815
O	5.956413	0.581406	-0.292609
N	4.881285	0.031200	-0.275430
C	2.441626	0.234169	-0.387229
C	1.610161	-3.196243	0.585430
C	1.418864	2.399038	-0.294154
C	3.688393	0.841752	-0.302493
C	1.300286	1.016857	-0.382508
C	2.670362	3.003661	-0.223879
C	2.230740	-1.238297	-0.555883
C	-0.914441	2.727964	-0.197920
C	3.804560	2.223940	-0.227764
C	-3.514763	1.810294	-0.014776
C	1.602894	-3.682109	2.022465
C	-1.417293	2.300389	1.027667
C	-1.710580	2.692085	-1.325797
C	0.226753	-3.306418	-0.034928
C	-2.716364	1.839909	1.123537
C	-3.017035	2.238159	-1.235961
C	-4.924212	1.321090	0.119909
C	-1.357985	-4.874839	-0.861301
C	-1.413294	-4.645766	-2.352478
H	2.326696	-3.776776	-0.001043
H	0.330921	0.539541	-0.457265
H	2.749119	4.080361	-0.160284
H	4.773135	2.697736	-0.162498
H	2.590536	-3.554924	2.463412
H	1.358780	-4.741834	2.056598
H	0.874981	-3.139743	2.625366
H	-1.311050	3.026943	-2.273599
H	-3.094671	1.510299	2.082823
H	-3.623943	2.222305	-2.129619
H	-2.127893	-4.308339	-0.336887
H	-1.498975	-5.927888	-0.627034
H	-2.382870	-4.980678	-2.721761
H	-0.644795	-5.218613	-2.871073
H	-1.303732	-3.594628	-2.616338

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	1.720569
F2	C29	1.339115
F3	C29	1.340073
F4	C29	1.333860
O5	C14	1.427213
O5	C19	1.321296
O6	C15	1.353652
O6	C20	1.369593
O7	C26	1.315621
O7	C30	1.443992
O8	C19	1.201966
O9	C26	1.206125
O10	N12	1.212973
O11	N12	1.207858
N12	C16	1.442470
C13	C16	1.389520
C13	C17	1.383936
C13	C19	1.497021
C14	C26	1.520132
C14	C23	1.516967
C14	H32	1.092882
C15	C17	1.390069
C15	C18	1.391673
C16	C21	1.389073
C17	H33	1.083092
C18	C21	1.376367
C18	H34	1.081448
C20	C25	1.381025
C20	C24	1.392029
C21	H35	1.080222
C22	C29	1.498001
C22	C27	1.390710
C22	C28	1.386396
C23	H36	1.089058
C23	H38	1.089728
C23	H37	1.088014
C24	C27	1.381600
C25	H39	1.081704
C25	C28	1.385981
C27	H40	1.082584
C28	H41	1.080376
C30	H43	1.087967
C30	H42	1.090271
C30	C31	1.509683
C31	H46	1.089274
C31	H45	1.089810
C31	H44	1.090236

Solvation input


CPCM Dielectric	-0.04304700Eh
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	-2074.25616145	Eh
Nuclear Repulsion	3367.84049312	Eh
Electronic Energy	-5442.09665457	Eh
One Electron Energy	-9549.85309907	Eh
Two Electron Energy	4107.75644450	Eh
Potential Energy	-4141.78363972	Eh
Kinetic Energy	2067.52747827	Eh
Virial Ratio	2.00325446
Dispersion correction	-0.024056365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.29536	-16.91434	-1.61898
y	-31.05016	31.34645	0.29629
z	-8.73353	8.97578	0.24224
μ [Debye]			4.22853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25616145	Eh
Final Single Point Energy	-2074.28021781
CPCM Dielectric	-0.043047	Eh
Nuclear Repulsion	3367.84049312	Eh
Dispersion correction	-0.024056365	Eh

Report data

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