lactofen_CONF152_octanol

Title:	lactofen_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363299
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_CONF152_octanol
Cl	-0.964196	2.865124	2.699054
F	-5.571834	1.475677	0.585205
F	-5.259974	1.158646	-1.519478
F	-4.719049	-0.369527	-0.108798
O	2.218194	-2.028116	0.525407
O	0.495775	2.990213	0.189426
O	-0.045762	-4.593717	-0.400899
O	2.426064	-1.856014	-1.701118
O	-0.295245	-2.371462	-0.291958
O	5.016325	-1.225926	-0.452948
O	6.099071	0.564224	-0.880779
N	5.083554	-0.025442	-0.601315
C	2.648752	0.084848	-0.349061
C	1.772006	-3.378719	0.427632
C	1.576134	2.204707	-0.017612
C	3.871658	0.738871	-0.422579
C	1.497316	0.821759	-0.132986
C	2.804475	2.854167	-0.093339
C	2.457724	-1.379159	-0.600580
C	-0.761354	2.482287	0.043686
C	3.952212	2.118874	-0.291986
C	-3.349164	1.533288	-0.197594
C	1.802307	-3.966008	1.826305
C	-1.576503	2.389678	1.163845
C	-1.243003	2.102147	-1.198248
C	0.359857	-3.369903	-0.138531
C	-2.874949	1.924099	1.046359
C	-2.534122	1.620888	-1.319806
C	-4.727498	0.955837	-0.311177
C	-1.390219	-4.785699	-0.885952
C	-2.412324	-4.731098	0.223861
H	2.428426	-3.953125	-0.231679
H	0.546985	0.308217	-0.068370
H	2.857444	3.929826	0.008981
H	4.905752	2.625226	-0.337994
H	1.507484	-5.013228	1.799248
H	1.130371	-3.435160	2.500964
H	2.813443	-3.917485	2.228947
H	-0.606902	2.181964	-2.070606
H	-3.494392	1.862394	1.930896
H	-2.888483	1.322015	-2.296580
H	-1.370990	-5.773424	-1.342797
H	-1.608129	-4.058158	-1.669092
H	-2.489014	-3.741370	0.672521
H	-2.187757	-5.454600	1.008119
H	-3.390431	-4.982544	-0.188566

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	1.719836
F2	C29	1.336652
F3	C29	1.335909
F4	C29	1.340753
O5	C14	1.425753
O5	C19	1.321502
O6	C15	1.351688
O6	C20	1.363672
O7	C26	1.315707
O7	C30	1.442116
O8	C19	1.199824
O9	C26	1.203986
O10	N12	1.211484
O11	N12	1.207096
N12	C16	1.443888
C13	C17	1.384027
C13	C16	1.388758
C13	C19	1.497688
C14	C26	1.521441
C14	C23	1.517271
C14	H32	1.093399
C15	C18	1.391530
C15	C17	1.389989
C16	C21	1.388507
C17	H33	1.082141
C18	H34	1.081812
C18	C21	1.377467
C20	C24	1.388453
C20	C25	1.385241
C21	H35	1.080624
C22	C28	1.389722
C22	C27	1.387455
C22	C29	1.498718
C23	H38	1.089436
C23	H37	1.090166
C23	H36	1.088266
C24	C27	1.384388
C25	C28	1.383248
C25	H39	1.082591
C27	H40	1.081630
C28	H41	1.081196
C30	H42	1.088429
C30	H43	1.090921
C30	C31	1.509757
C31	H44	1.089375
C31	H45	1.090388
C31	H46	1.090878

Solvation input


CPCM Dielectric	-0.03553287Eh
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	-2074.26558733	Eh
Nuclear Repulsion	3355.38617137	Eh
Electronic Energy	-5429.65175870	Eh
One Electron Energy	-9524.47721182	Eh
Two Electron Energy	4094.82545312	Eh
Potential Energy	-4141.81395813	Eh
Kinetic Energy	2067.54837080	Eh
Virial Ratio	2.00324888
Dispersion correction	-0.023925236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.86697	-15.42659	-1.55962
y	-32.04575	32.02207	-0.02368
z	-1.02106	1.65935	0.63830
μ [Debye]			4.28382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26558733	Eh
Final Single Point Energy	-2074.28951257
CPCM Dielectric	-0.03553287	Eh
Nuclear Repulsion	3355.38617137	Eh
Dispersion correction	-0.023925236	Eh

Report data

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