lactofen_CONF210_octanol

Title:	lactofen_CONF210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363269
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_CONF210_octanol
Cl	-1.192389	2.240274	2.850804
F	-4.879248	-0.443489	-0.633930
F	-5.704138	1.285772	0.343192
F	-5.298733	1.336225	-1.766590
O	2.410949	-2.176995	0.295305
O	0.377396	2.740477	0.457971
O	-0.049251	-2.569426	-0.275067
O	2.436574	-1.819388	-1.922325
O	0.036381	-4.795249	-0.038297
O	5.063148	-1.161604	-0.742228
O	6.062616	0.713415	-0.947861
N	5.077093	0.049803	-0.736622
C	2.646483	0.015619	-0.425084
C	2.064230	-3.554550	0.148508
C	1.487478	2.037822	0.140001
C	3.836069	0.732107	-0.452635
C	1.467492	0.672705	-0.118627
C	2.682209	2.749857	0.111937
C	2.523529	-1.432546	-0.790518
C	-0.861187	2.243785	0.180689
C	3.857180	2.094063	-0.182364
C	-3.445215	1.388435	-0.319760
C	2.520634	-4.276034	1.400261
C	-1.731702	2.000339	1.235392
C	-1.279166	2.039243	-1.124476
C	0.564989	-3.713287	-0.064710
C	-3.028550	1.580786	0.989469
C	-2.568819	1.607965	-1.375823
C	-4.834124	0.896911	-0.592558
C	-1.479342	-2.547934	-0.450187
C	-2.183948	-2.412849	0.877375
H	2.565925	-3.984563	-0.723944
H	0.540765	0.114969	-0.083152
H	2.687784	3.810447	0.324821
H	4.785168	2.647484	-0.195640
H	2.024284	-3.894875	2.292829
H	3.597308	-4.163709	1.522273
H	2.307618	-5.339454	1.314477
H	-0.600563	2.231636	-1.945733
H	-3.693609	1.406129	1.824692
H	-2.877080	1.459277	-2.401570
H	-1.806897	-3.434045	-0.994297
H	-1.665680	-1.679387	-1.080025
H	-2.015103	-3.277920	1.518863
H	-3.257391	-2.331697	0.706787
H	-1.861852	-1.516479	1.408947

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	1.719879
F2	C29	1.341797
F3	C29	1.335577
F4	C29	1.336866
O5	C14	1.428083
O5	C19	1.321321
O6	C15	1.351707
O6	C20	1.362966
O7	C30	1.440933
O7	C26	1.315279
O8	C19	1.199248
O9	C26	1.204477
O10	N12	1.211500
O11	N12	1.206755
N12	C16	1.444413
C13	C17	1.384087
C13	C16	1.388967
C13	C19	1.498613
C14	C23	1.515166
C14	C26	1.522624
C14	H32	1.094432
C15	C17	1.389544
C15	C18	1.391102
C16	C21	1.388674
C17	H33	1.082197
C18	H34	1.081759
C18	C21	1.377402
C20	C24	1.389050
C20	C25	1.385640
C21	H35	1.080561
C22	C27	1.387332
C22	C28	1.389796
C22	C29	1.498360
C23	H37	1.089372
C23	H36	1.090102
C23	H38	1.087932
C24	C27	1.385033
C25	C28	1.382889
C25	H39	1.082580
C27	H40	1.081853
C28	H41	1.081337
C30	H42	1.090202
C30	H43	1.088941
C30	C31	1.509019
C31	H44	1.090121
C31	H45	1.089938
C31	H46	1.090777

Solvation input


CPCM Dielectric	-0.03792285Eh
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	-2074.26332298	Eh
Nuclear Repulsion	3416.40950735	Eh
Electronic Energy	-5490.67283033	Eh
One Electron Energy	-9644.30524518	Eh
Two Electron Energy	4153.63241486	Eh
Potential Energy	-4141.80717516	Eh
Kinetic Energy	2067.54385218	Eh
Virial Ratio	2.00324998
Dispersion correction	-0.027062603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.91964	-18.45870	-1.53906
y	-21.64894	23.70588	2.05694
z	1.41876	-0.62373	0.79503
μ [Debye]			6.83540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26332298	Eh
Final Single Point Energy	-2074.29038558
CPCM Dielectric	-0.03792285	Eh
Nuclear Repulsion	3416.40950735	Eh
Dispersion correction	-0.027062603	Eh

Report data

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