lactofen_CONF470_octanol

Title:	lactofen_CONF470_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363186
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_CONF470_octanol
Cl	-2.244076	1.892673	-2.825343
F	-4.438807	5.289225	1.671845
F	-5.516461	4.942403	-0.155016
F	-5.940251	3.751659	1.583160
O	3.112574	-2.579509	0.693419
O	-1.123945	0.474764	-0.553951
O	1.618612	-4.459323	-0.316646
O	3.342891	-2.264949	-1.512124
O	3.338503	-5.855544	-0.655559
O	4.802739	1.607404	0.967186
O	4.947656	-0.401561	0.263573
N	4.315136	0.601536	0.512638
C	2.287113	-0.592856	-0.189170
C	3.718934	-3.869029	0.602072
C	0.190784	0.574715	-0.265172
C	2.896052	0.581738	0.246061
C	0.930719	-0.590951	-0.442179
C	0.804254	1.749190	0.155151
C	3.009471	-1.882805	-0.424509
C	-2.000065	1.450489	-0.184129
C	2.160872	1.744959	0.411875
C	-3.909886	3.333734	0.489046
C	3.881966	-4.388659	2.017499
C	-2.641314	2.177574	-1.176248
C	-2.304393	1.674891	1.149858
C	2.876288	-4.834977	-0.213568
C	-3.606127	3.115978	-0.844527
C	-3.256144	2.617389	1.487633
C	-4.952859	4.332187	0.888640
C	0.695450	-5.312306	-1.021342
C	0.139059	-6.392543	-0.125166
H	4.697315	-3.790159	0.120945
H	0.432865	-1.493975	-0.774075
H	0.247913	2.668492	0.277702
H	2.638279	2.659956	0.731952
H	4.366801	-5.363449	1.998809
H	2.921340	-4.490865	2.522912
H	4.513488	-3.713842	2.594727
H	-1.804409	1.102096	1.920616
H	-4.099474	3.664468	-1.634695
H	-3.486535	2.777720	2.532994
H	1.174170	-5.730763	-1.907375
H	-0.094210	-4.640409	-1.353580
H	0.906283	-7.093449	0.203146
H	-0.611768	-6.958725	-0.677820
H	-0.346789	-5.969395	0.754576

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	1.720024
F2	C29	1.339247
F3	C29	1.333877
F4	C29	1.339520
O5	C19	1.321283
O5	C14	1.427893
O6	C15	1.349776
O6	C20	1.362495
O7	C26	1.316621
O7	C30	1.440973
O8	C19	1.200046
O9	C26	1.204390
O10	N12	1.206707
O11	N12	1.211742
N12	C16	1.444041
C13	C16	1.392804
C13	C17	1.379791
C13	C19	1.497048
C14	C23	1.516584
C14	C26	1.519334
C14	H32	1.093130
C15	C18	1.390111
C15	C17	1.391982
C16	C21	1.386026
C17	H33	1.083266
C18	C21	1.380702
C18	H34	1.081504
C20	C25	1.386540
C20	C24	1.387138
C21	H35	1.080549
C22	C28	1.392015
C22	C29	1.498124
C22	C27	1.384956
C23	H38	1.089674
C23	H36	1.088866
C23	H37	1.090271
C24	C27	1.386184
C25	H39	1.082657
C25	C28	1.381385
C27	H40	1.081017
C28	H41	1.082389
C30	H43	1.088756
C30	C31	1.509839
C30	H42	1.090566
C31	H46	1.090435
C31	H45	1.090747
C31	H44	1.089812

Solvation input


CPCM Dielectric	-0.03923597Eh
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	-2074.26509343	Eh
Nuclear Repulsion	3218.49042375	Eh
Electronic Energy	-5292.75551718	Eh
One Electron Energy	-9249.15095495	Eh
Two Electron Energy	3956.39543777	Eh
Potential Energy	-4141.81815618	Eh
Kinetic Energy	2067.55306275	Eh
Virial Ratio	2.00324636
Dispersion correction	-0.023359033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.32541	-31.08036	-2.75495
y	-50.57167	50.97348	0.40181
z	8.06530	-6.51585	1.54946
μ [Debye]			8.09874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26509343	Eh
Final Single Point Energy	-2074.28845246
CPCM Dielectric	-0.03923597	Eh
Nuclear Repulsion	3218.49042375	Eh
Dispersion correction	-0.023359033	Eh

Report data

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