lactofen_CONF330_octanol

Title:	lactofen_CONF330_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363214
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_CONF330_octanol
Cl	-1.503536	1.849695	-2.524697
F	-5.240795	5.066140	-0.811258
F	-6.145749	4.058426	0.856079
F	-4.486238	5.386474	1.176392
O	3.196818	-2.651380	0.610612
O	-1.395225	0.140749	-0.135613
O	1.529881	-4.524360	0.031444
O	2.973604	-2.411684	-1.606282
O	3.109346	-6.026813	-0.489613
O	4.767554	-0.389502	-0.052057
O	4.587598	1.483920	0.953685
N	4.110629	0.513929	0.416700
C	2.086092	-0.755539	-0.146756
C	3.785125	-3.941116	0.445084
C	-0.062093	0.302746	0.021364
C	2.673627	0.423514	0.305370
C	0.714955	-0.808227	-0.292353
C	0.526539	1.475301	0.479301
C	2.834729	-2.006325	-0.485196
C	-2.232696	1.211683	-0.015012
C	1.900018	1.530163	0.616630
C	-4.021954	3.310109	0.190997
C	4.310693	-4.376707	1.799364
C	-2.403191	2.089361	-1.078445
C	-2.955701	1.386364	1.152306
C	2.771445	-4.947443	-0.075334
C	-3.297884	3.142444	-0.979834
C	-3.852562	2.433394	1.256756
C	-4.974936	4.455934	0.344937
C	0.456487	-5.386719	-0.391308
C	0.063086	-6.359891	0.693472
H	4.608707	-3.893561	-0.272272
H	0.233774	-1.714118	-0.639981
H	-0.061730	2.347195	0.731188
H	2.357441	2.446485	0.960753
H	4.806923	-5.340354	1.706657
H	3.511379	-4.468630	2.534854
H	5.044336	-3.659668	2.165606
H	-2.820101	0.694448	1.973496
H	-3.414821	3.813583	-1.819963
H	-4.410157	2.554462	2.175822
H	0.728723	-5.898511	-1.315149
H	-0.363312	-4.706867	-0.615761
H	0.852956	-7.078057	0.912079
H	-0.813161	-6.920847	0.365758
H	-0.201788	-5.840810	1.615326

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	1.720019
F2	C29	1.334099
F3	C29	1.337939
F4	C29	1.340167
O5	C19	1.322119
O5	C14	1.427208
O6	C15	1.352082
O6	C20	1.364845
O7	C26	1.316010
O7	C30	1.440332
O8	C19	1.200182
O9	C26	1.204510
O10	N12	1.211392
O11	N12	1.206953
N12	C16	1.444141
C13	C16	1.392760
C13	C19	1.496484
C13	C17	1.379852
C14	C23	1.516587
C14	C26	1.520222
C14	H32	1.093228
C15	C18	1.389633
C15	C17	1.391576
C16	C21	1.385650
C17	H33	1.083060
C18	C21	1.381417
C18	H34	1.081530
C20	C25	1.384154
C20	C24	1.389344
C21	H35	1.080418
C22	C29	1.498261
C22	C27	1.386807
C22	C28	1.390383
C23	H38	1.089270
C23	H36	1.087867
C23	H37	1.090091
C24	C27	1.385346
C25	H39	1.082353
C25	C28	1.382585
C27	H40	1.081628
C28	H41	1.081782
C30	H43	1.088415
C30	C31	1.509495
C30	H42	1.090654
C31	H45	1.090815
C31	H46	1.090604
C31	H44	1.089700

Solvation input


CPCM Dielectric	-0.03867140Eh
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	-2074.26479506	Eh
Nuclear Repulsion	3243.09738428	Eh
Electronic Energy	-5317.36217933	Eh
One Electron Energy	-9298.51558453	Eh
Two Electron Energy	3981.15340520	Eh
Potential Energy	-4141.82047204	Eh
Kinetic Energy	2067.55567698	Eh
Virial Ratio	2.00324495
Dispersion correction	-0.023844039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.61475	-29.47376	-2.85900
y	-51.44172	51.76199	0.32027
z	12.40176	-10.53049	1.87127
μ [Debye]			8.72326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26479506	Eh
Final Single Point Energy	-2074.28863909
CPCM Dielectric	-0.0386714	Eh
Nuclear Repulsion	3243.09738428	Eh
Dispersion correction	-0.023844039	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License