lactofen_CONF29_octanol

Title:	lactofen_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363223
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_CONF29_octanol
Cl	-0.399160	2.199026	2.349596
F	-5.645361	2.017010	0.761941
F	-5.497991	1.156178	-1.203367
F	-4.932685	0.004820	0.523766
O	2.041297	-1.816874	0.495076
O	0.365123	3.219106	-0.314063
O	0.026203	-4.532889	-0.553233
O	2.352932	-1.718884	-1.724464
O	-0.405143	-2.335054	-0.464672
O	4.832099	-1.106171	-0.183844
O	6.008415	0.672533	-0.101834
N	4.948346	0.100024	-0.173720
C	2.514172	0.263810	-0.418769
C	1.664819	-3.189463	0.425400
C	1.444782	2.405768	-0.302289
C	3.741799	0.889965	-0.244744
C	1.359526	1.026740	-0.449002
C	2.678477	3.030028	-0.146372
C	2.336953	-1.206847	-0.639606
C	-0.893336	2.693579	-0.253910
C	3.826276	2.270749	-0.117789
C	-3.486421	1.737880	-0.125475
C	1.592637	-3.708454	1.849514
C	-1.395888	2.198572	0.946765
C	-1.689503	2.708602	-1.383127
C	0.309446	-3.281760	-0.258767
C	-2.689428	1.718098	1.013710
C	-2.991237	2.237389	-1.320472
C	-4.891738	1.228716	-0.017291
C	-1.256223	-4.837505	-1.136064
C	-2.354057	-4.891264	-0.100849
H	2.405090	-3.759741	-0.142357
H	0.404461	0.536095	-0.592515
H	2.732389	4.105020	-0.038122
H	4.781251	2.757675	0.017620
H	2.560342	-3.596099	2.337399
H	1.342776	-4.767812	1.850218
H	0.841715	-3.176074	2.433694
H	-1.291689	3.097883	-2.311078
H	-3.064624	1.334804	1.954060
H	-3.596671	2.263258	-2.215305
H	-1.115181	-5.813136	-1.597699
H	-1.483281	-4.121847	-1.927349
H	-2.120314	-5.603199	0.691275
H	-3.275077	-5.222046	-0.582750
H	-2.549298	-3.918842	0.350138

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	1.720872
F2	C29	1.340357
F3	C29	1.334009
F4	C29	1.338783
O5	C14	1.424988
O5	C19	1.321760
O6	C15	1.351784
O6	C20	1.365107
O7	C26	1.316154
O7	C30	1.441215
O8	C19	1.199731
O9	C26	1.203863
O10	N12	1.211826
O11	N12	1.206930
N12	C16	1.443886
C13	C17	1.384263
C13	C16	1.389037
C13	C19	1.497667
C14	C26	1.521065
C14	C23	1.517453
C14	H32	1.093419
C15	C18	1.391407
C15	C17	1.389428
C16	C21	1.389179
C17	H33	1.083272
C18	H34	1.081773
C18	C21	1.376504
C20	C25	1.381752
C20	C24	1.392556
C21	H35	1.080467
C22	C29	1.498622
C22	C27	1.390443
C22	C28	1.386627
C23	H36	1.089545
C23	H38	1.090220
C23	H37	1.088426
C24	C27	1.381515
C25	H39	1.082076
C25	C28	1.385813
C27	H40	1.082564
C28	H41	1.080715
C30	H43	1.090804
C30	H42	1.088511
C30	C31	1.509901
C31	H44	1.090389
C31	H46	1.089547
C31	H45	1.090836

Solvation input


CPCM Dielectric	-0.03573201Eh
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	-2074.26602166	Eh
Nuclear Repulsion	3373.83370393	Eh
Electronic Energy	-5448.09972559	Eh
One Electron Energy	-9561.64461491	Eh
Two Electron Energy	4113.54488932	Eh
Potential Energy	-4141.81525581	Eh
Kinetic Energy	2067.54923416	Eh
Virial Ratio	2.00324867
Dispersion correction	-0.024220514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.73571	-14.43029	-1.69458
y	-30.97466	31.20175	0.22709
z	-3.16725	3.47892	0.31167
μ [Debye]			4.41741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26602166	Eh
Final Single Point Energy	-2074.29024217
CPCM Dielectric	-0.03573201	Eh
Nuclear Repulsion	3373.83370393	Eh
Dispersion correction	-0.024220514	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License