lactofen_CONF222_octanol

Title:	lactofen_CONF222_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363260
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_CONF222_octanol
Cl	-0.964441	3.163814	2.724411
F	-5.229151	0.441278	0.551694
F	-5.687928	2.528999	0.344476
F	-5.352268	1.324845	-1.405704
O	2.143635	-2.064928	0.588666
O	0.482242	2.988840	0.224301
O	0.050578	-4.721028	-0.449611
O	2.253664	-1.935835	-1.645736
O	-0.403324	-2.553209	-0.137727
O	4.892568	-1.328664	-0.483782
O	6.001982	0.435547	-0.948684
N	4.980005	-0.131456	-0.647162
C	2.552853	0.029257	-0.342533
C	1.742678	-3.432185	0.522132
C	1.530499	2.172139	-0.014833
C	3.786256	0.658048	-0.457403
C	1.419682	0.789546	-0.109726
C	2.768252	2.796445	-0.136459
C	2.337435	-1.436907	-0.557356
C	-0.803857	2.557434	0.106550
C	3.896469	2.038162	-0.354092
C	-3.478620	1.877944	-0.086009
C	1.753744	-3.974206	1.938873
C	-1.624929	2.633545	1.226098
C	-1.319304	2.123054	-1.102520
C	0.342398	-3.496165	-0.069754
C	-2.964269	2.306511	1.131681
C	-2.656837	1.776967	-1.199132
C	-4.936679	1.540303	-0.156466
C	-1.268091	-4.971789	-0.977335
C	-1.344842	-6.430416	-1.346293
H	2.436366	-4.001577	-0.101840
H	0.461809	0.294745	-0.009735
H	2.842094	3.872434	-0.051542
H	4.857546	2.525727	-0.433663
H	2.753729	-3.892337	2.363733
H	1.479879	-5.027887	1.936719
H	1.054725	-3.437097	2.580088
H	-0.680067	2.066820	-1.974613
H	-3.591286	2.386084	2.010561
H	-3.039865	1.444092	-2.153466
H	-1.434001	-4.336826	-1.849420
H	-2.014301	-4.716695	-0.222420
H	-0.610879	-6.692972	-2.108592
H	-2.334639	-6.640758	-1.751797
H	-1.195901	-7.075575	-0.480113

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	1.721154
F2	C29	1.339734
F3	C29	1.338969
F4	C29	1.334066
O5	C14	1.426389
O5	C19	1.321111
O6	C15	1.350196
O6	C20	1.361627
O7	C26	1.315196
O7	C30	1.442311
O8	C19	1.200216
O9	C26	1.204113
O10	N12	1.211464
O11	N12	1.206998
N12	C16	1.443732
C13	C17	1.384310
C13	C16	1.389193
C13	C19	1.497395
C14	C26	1.521580
C14	C23	1.516926
C14	H32	1.093047
C15	C17	1.390269
C15	C18	1.391612
C16	C21	1.388357
C17	H33	1.082750
C18	C21	1.376674
C18	H34	1.081858
C20	C24	1.390446
C20	C25	1.384277
C21	H35	1.080611
C22	C28	1.387287
C22	C29	1.498300
C22	C27	1.389603
C23	H36	1.089577
C23	H38	1.090078
C23	H37	1.088692
C24	C27	1.381918
C25	C28	1.384957
C25	H39	1.082743
C27	H40	1.082549
C28	H41	1.080865
C30	H43	1.091695
C30	H42	1.091438
C30	C31	1.506524
C31	H44	1.090292
C31	H45	1.090126
C31	H46	1.090267

Solvation input


CPCM Dielectric	-0.03624150Eh
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	-2074.26687810	Eh
Nuclear Repulsion	3301.82249795	Eh
Electronic Energy	-5376.08937605	Eh
One Electron Energy	-9417.25416866	Eh
Two Electron Energy	4041.16479261	Eh
Potential Energy	-4141.81304349	Eh
Kinetic Energy	2067.54616539	Eh
Virial Ratio	2.00325057
Dispersion correction	-0.022988050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.65708	-18.88987	-1.23279
y	-39.67612	39.52060	-0.15552
z	-5.47060	5.93384	0.46324
μ [Debye]			3.37069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2668781	Eh
Final Single Point Energy	-2074.28986615
CPCM Dielectric	-0.0362415	Eh
Nuclear Repulsion	3301.82249795	Eh
Dispersion correction	-0.022988050	Eh

Report data

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