lactofen_CONF88_octanol

Title:	lactofen_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363152
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_CONF88_octanol
Cl	-0.305486	2.374894	2.584771
F	-5.051136	0.458495	-0.868005
F	-5.005474	0.507343	1.281520
F	-5.689215	2.220278	0.178835
O	1.924263	-1.778765	0.409639
O	0.440981	3.332193	-0.090029
O	-0.472522	-4.183321	-0.586292
O	2.087128	-1.612609	-1.820654
O	-0.647999	-1.972966	-0.304245
O	4.712781	-1.173161	-0.440664
O	5.977563	0.543775	-0.354515
N	4.888479	0.024570	-0.382733
C	2.456152	0.305991	-0.459090
C	1.392776	-3.097758	0.315066
C	1.491534	2.484398	-0.180762
C	3.718764	0.870062	-0.336175
C	1.338922	1.118723	-0.383564
C	2.759456	3.047323	-0.068026
C	2.180579	-1.142798	-0.720863
C	-0.822160	2.814812	-0.019227
C	3.871594	2.238354	-0.147245
C	-3.382783	1.777560	0.129026
C	1.389634	-3.683034	1.714913
C	-1.310209	2.331510	1.188538
C	-1.620707	2.790812	-1.149251
C	-0.022208	-2.999589	-0.234690
C	-2.591502	1.811920	1.268144
C	-2.902885	2.277033	-1.076120
C	-4.780057	1.236207	0.186133
C	-1.827562	-4.276749	-1.069544
C	-2.097604	-5.721114	-1.398553
H	2.007474	-3.714169	-0.346104
H	0.357087	0.675165	-0.486423
H	2.870107	4.111906	0.089253
H	4.854037	2.677089	-0.047614
H	2.403332	-3.700320	2.113894
H	1.025646	-4.708633	1.690716
H	0.756601	-3.107363	2.390529
H	-1.232840	3.170428	-2.085348
H	-2.948817	1.435863	2.216877
H	-3.511674	2.262614	-1.970202
H	-1.941055	-3.643585	-1.951322
H	-2.511695	-3.914898	-0.299569
H	-1.430269	-6.090051	-2.177640
H	-3.119957	-5.815027	-1.765157
H	-1.998710	-6.361023	-0.521375

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	1.720702
F2	C29	1.337732
F3	C29	1.334889
F4	C29	1.339783
O5	C14	1.425189
O5	C19	1.322190
O6	C15	1.353015
O6	C20	1.366829
O7	C26	1.314393
O7	C30	1.441664
O8	C19	1.199581
O9	C26	1.204328
O10	N12	1.211935
O11	N12	1.206845
N12	C16	1.444042
C13	C16	1.388335
C13	C17	1.383633
C13	C19	1.497817
C14	C26	1.521200
C14	C23	1.517277
C14	H32	1.093143
C15	C17	1.389060
C15	C18	1.391841
C16	C21	1.389703
C17	H33	1.082277
C18	C21	1.377519
C18	H34	1.081812
C20	C25	1.383910
C20	C24	1.389413
C21	H35	1.080560
C22	C29	1.499566
C22	C27	1.387406
C22	C28	1.390019
C23	H36	1.089527
C23	H38	1.090222
C23	H37	1.088543
C24	C27	1.384927
C25	H39	1.082047
C25	C28	1.383220
C27	H40	1.081290
C28	H41	1.081765
C30	H42	1.091471
C30	C31	1.505776
C30	H43	1.091712
C31	H45	1.090149
C31	H44	1.090150
C31	H46	1.090277

Solvation input


CPCM Dielectric	-0.03564998Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.26676132	Eh
Nuclear Repulsion	3379.80393825	Eh
Electronic Energy	-5454.07069956	Eh
One Electron Energy	-9573.57063029	Eh
Two Electron Energy	4119.49993072	Eh
Potential Energy	-4141.81370548	Eh
Kinetic Energy	2067.54694416	Eh
Virial Ratio	2.00325014
Dispersion correction	-0.024095500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.75516	-13.44050	-1.68534
y	-32.59328	32.80921	0.21593
z	-7.32819	7.72081	0.39262
μ [Debye]			4.43260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26676132	Eh
Final Single Point Energy	-2074.29085682
CPCM Dielectric	-0.03564998	Eh
Nuclear Repulsion	3379.80393825	Eh
Dispersion correction	-0.024095500	Eh

Report data

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