lactofen_CONF70_octanol

Title:	lactofen_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363167
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_CONF70_octanol
Cl	-0.687870	1.422416	2.482074
F	-5.427298	1.089322	-1.666077
F	-4.852427	-0.519559	-0.361176
F	-5.738628	1.260235	0.455352
O	2.398955	-1.990887	0.071011
O	0.240561	3.041526	0.196505
O	-0.122165	-2.341459	-0.124965
O	2.051615	-1.491250	-2.088511
O	-0.005629	-4.542081	-0.531605
O	5.952277	0.639299	0.036673
O	4.879996	-0.960875	-0.883119
N	4.932389	0.132342	-0.363162
C	2.488429	0.249636	-0.525122
C	2.020260	-3.352315	-0.126317
C	1.349762	2.283650	0.041020
C	3.695259	0.862355	-0.213234
C	1.312086	0.970157	-0.409614
C	2.561891	2.893795	0.349489
C	2.330477	-1.172823	-0.966054
C	-0.993525	2.483048	0.023493
C	3.733691	2.182604	0.217719
C	-3.523649	1.417209	-0.317228
C	2.484983	-4.130701	1.089670
C	-1.565589	1.709240	1.030253
C	-1.691595	2.726371	-1.143470
C	0.512861	-3.480819	-0.294017
C	-2.828834	1.173932	0.862746
C	-2.961281	2.198117	-1.315204
C	-4.886910	0.815671	-0.477503
C	-1.561030	-2.312375	-0.186970
C	-2.162957	-2.587940	1.169416
H	2.493232	-3.757241	-1.025267
H	0.374565	0.494303	-0.666719
H	2.582660	3.921172	0.687584
H	4.673972	2.662988	0.447523
H	2.027289	-3.757906	2.006478
H	3.568691	-4.063653	1.184823
H	2.225805	-5.182188	0.976676
H	-1.241848	3.332613	-1.918765
H	-3.258545	0.572762	1.654141
H	-3.487883	2.400800	-2.236944
H	-1.922362	-3.011961	-0.941249
H	-1.798802	-1.304568	-0.523735
H	-3.245441	-2.470659	1.113441
H	-1.787910	-1.890248	1.919358
H	-1.957708	-3.604121	1.507782

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	1.720594
F2	C29	1.334021
F3	C29	1.340731
F4	C29	1.339134
O5	C14	1.426827
O5	C19	1.322657
O6	C15	1.352360
O6	C20	1.365576
O7	C30	1.440494
O7	C26	1.315286
O8	C19	1.199612
O9	C26	1.204806
O10	N12	1.207081
O11	N12	1.211703
N12	C16	1.444260
C13	C16	1.388934
C13	C17	1.384296
C13	C19	1.497585
C14	C23	1.516732
C14	C26	1.522133
C14	H32	1.093517
C15	C18	1.391649
C15	C17	1.389156
C16	C21	1.389336
C17	H33	1.082352
C18	C21	1.377052
C18	H34	1.081778
C20	C24	1.392696
C20	C25	1.381416
C21	H35	1.080605
C22	C29	1.498672
C22	C27	1.390788
C22	C28	1.386373
C23	H37	1.089942
C23	H36	1.090411
C23	H38	1.088837
C24	C27	1.382173
C25	C28	1.385874
C25	H39	1.082074
C27	H40	1.082757
C28	H41	1.080738
C30	H43	1.088862
C30	H42	1.090375
C30	C31	1.509316
C31	H45	1.090801
C31	H46	1.090524
C31	H44	1.090257

Solvation input


CPCM Dielectric	-0.03787780Eh
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	-2074.26394818	Eh
Nuclear Repulsion	3466.41922196	Eh
Electronic Energy	-5540.68317014	Eh
One Electron Energy	-9744.57675480	Eh
Two Electron Energy	4203.89358466	Eh
Potential Energy	-4141.79952298	Eh
Kinetic Energy	2067.53557480	Eh
Virial Ratio	2.00325430
Dispersion correction	-0.028172842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.53610	-17.18028	-1.64419
y	-18.58433	20.93918	2.35486
z	2.22282	-1.23266	0.99016
μ [Debye]			7.72184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26394818	Eh
Final Single Point Energy	-2074.29212102
CPCM Dielectric	-0.0378778	Eh
Nuclear Repulsion	3466.41922196	Eh
Dispersion correction	-0.028172842	Eh

Report data

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