lactofen_CONF87_octanol

Title:	lactofen_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363153
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_CONF87_octanol
Cl	-0.356168	2.450028	2.394524
F	-5.237336	1.001426	1.222825
F	-5.643146	1.809410	-0.729878
F	-4.754083	-0.135690	-0.536298
O	1.965244	-1.758360	0.564874
O	0.409106	3.302433	-0.315130
O	-0.260781	-4.351360	-0.361237
O	2.180924	-1.714774	-1.666908
O	-0.556218	-2.137360	-0.256790
O	4.750963	-1.148329	-0.237643
O	5.985306	0.592214	-0.230354
N	4.905501	0.053530	-0.252931
C	2.472169	0.286579	-0.414733
C	1.503981	-3.106484	0.535048
C	1.470398	2.463420	-0.317430
C	3.722041	0.879348	-0.294426
C	1.341613	1.084335	-0.429117
C	2.725642	3.053515	-0.211412
C	2.233635	-1.181073	-0.593576
C	-0.848359	2.775589	-0.231233
C	3.850736	2.259512	-0.200936
C	-3.395993	1.717485	-0.067607
C	1.468414	-3.602016	1.968579
C	-1.341686	2.331762	0.989466
C	-1.634894	2.702242	-1.366629
C	0.115017	-3.122270	-0.084097
C	-2.615340	1.795533	1.075699
C	-2.911670	2.177849	-1.285740
C	-4.759644	1.100237	-0.019414
C	-1.578913	-4.550831	-0.911188
C	-1.767865	-6.028988	-1.125497
H	2.179712	-3.728971	-0.057379
H	0.370170	0.617708	-0.532218
H	2.815309	4.128401	-0.129457
H	4.823104	2.721101	-0.108186
H	0.782428	-3.015555	2.579985
H	2.464072	-3.547237	2.407768
H	1.151328	-4.643146	1.996838
H	-1.243657	3.054447	-2.311671
H	-2.976274	1.444783	2.032731
H	-3.512395	2.124176	-2.183487
H	-1.662427	-4.003405	-1.851916
H	-2.324924	-4.155303	-0.219047
H	-1.039976	-6.432671	-1.829751
H	-2.761336	-6.201842	-1.539768
H	-1.696107	-6.585738	-0.190785

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	1.720297
F2	C29	1.334583
F3	C29	1.337259
F4	C29	1.339670
O5	C14	1.425164
O5	C19	1.321855
O6	C15	1.352882
O6	C20	1.365951
O7	C26	1.314798
O7	C30	1.442119
O8	C19	1.199857
O9	C26	1.204337
O10	N12	1.211850
O11	N12	1.206925
N12	C16	1.443702
C13	C17	1.383755
C13	C16	1.388535
C13	C19	1.497627
C14	C26	1.520793
C14	C23	1.517178
C14	H32	1.093194
C15	C17	1.389581
C15	C18	1.391075
C16	C21	1.389300
C17	H33	1.082623
C18	C21	1.377094
C18	H34	1.081729
C20	C24	1.389410
C20	C25	1.383163
C21	H35	1.080355
C22	C29	1.497619
C22	C27	1.386600
C22	C28	1.389371
C23	H37	1.089597
C23	H36	1.090106
C23	H38	1.088712
C24	C27	1.384620
C25	C28	1.382638
C25	H39	1.081767
C27	H40	1.081300
C28	H41	1.081527
C30	H42	1.091613
C30	C31	1.505516
C30	H43	1.091803
C31	H45	1.090176
C31	H44	1.090301
C31	H46	1.090324

Solvation input


CPCM Dielectric	-0.03592285Eh
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	-2074.26682747	Eh
Nuclear Repulsion	3377.32923932	Eh
Electronic Energy	-5451.59606679	Eh
One Electron Energy	-9568.67313950	Eh
Two Electron Energy	4117.07707271	Eh
Potential Energy	-4141.83453995	Eh
Kinetic Energy	2067.56771248	Eh
Virial Ratio	2.00324009
Dispersion correction	-0.024006918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.98562	-14.64672	-1.66110
y	-33.02732	33.28306	0.25574
z	-5.08727	5.43039	0.34312
μ [Debye]			4.36004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26682747	Eh
Final Single Point Energy	-2074.29083439
CPCM Dielectric	-0.03592285	Eh
Nuclear Repulsion	3377.32923932	Eh
Dispersion correction	-0.024006918	Eh

Report data

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