lactofen_CONF241_octanol

Title:	lactofen_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363247
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_CONF241_octanol
Cl	-1.206055	3.502869	-2.073066
F	-5.630778	1.393653	-0.241482
F	-4.746457	-0.561557	-0.124954
F	-5.208702	0.515112	1.676902
O	2.285768	-2.156274	0.467467
O	0.410047	2.907051	0.269292
O	-0.134846	-2.614363	-0.320192
O	2.460962	-1.743280	-1.728503
O	0.244159	-4.763711	-0.830132
O	4.994337	-1.276760	-0.135617
O	6.098978	0.460404	0.427269
N	5.067227	-0.102213	0.153172
C	2.640509	0.047110	-0.167976
C	1.984103	-3.530299	0.225634
C	1.512723	2.127336	0.220157
C	3.842016	0.662191	0.162179
C	1.471865	0.787214	-0.145935
C	2.719730	2.741800	0.536397
C	2.497649	-1.384767	-0.584509
C	-0.825106	2.332286	0.319932
C	3.884583	2.008044	0.503651
C	-3.375711	1.268893	0.408719
C	2.060210	-4.249083	1.559026
C	-1.709377	2.558586	-0.726077
C	-1.216097	1.569506	1.408595
C	0.601740	-3.703881	-0.383282
C	-2.990324	2.035319	-0.681698
C	-2.488977	1.031699	1.451933
C	-4.742634	0.658364	0.433044
C	-1.488171	-2.661368	-0.814105
C	-2.443215	-3.187712	0.229792
H	2.710754	-3.961445	-0.467979
H	0.537863	0.310874	-0.415416
H	2.740761	3.787981	0.810629
H	4.819758	2.486746	0.755983
H	1.873637	-5.311918	1.415939
H	1.328577	-3.862381	2.268856
H	3.056316	-4.140820	1.986818
H	-0.524892	1.399830	2.224322
H	-3.666731	2.227143	-1.503650
H	-2.776439	0.436969	2.308259
H	-1.531440	-3.248276	-1.732138
H	-1.721819	-1.628537	-1.066639
H	-2.425705	-2.575087	1.131689
H	-2.224287	-4.219027	0.504965
H	-3.456286	-3.164764	-0.172198

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	1.720286
F2	C29	1.335827
F3	C29	1.341486
F4	C29	1.336010
O5	C14	1.427386
O5	C19	1.321654
O6	C15	1.351393
O6	C20	1.363276
O7	C30	1.441405
O7	C26	1.316658
O8	C19	1.199416
O9	C26	1.204483
O10	N12	1.211723
O11	N12	1.206722
N12	C16	1.444139
C13	C16	1.389585
C13	C17	1.383463
C13	C19	1.498059
C14	C23	1.516699
C14	C26	1.520473
C14	H32	1.093164
C15	C17	1.389827
C15	C18	1.390841
C16	C21	1.389149
C17	H33	1.082534
C18	C21	1.377081
C18	H34	1.081730
C20	C25	1.385603
C20	C24	1.388266
C21	H35	1.080453
C22	C28	1.389552
C22	C29	1.497269
C22	C27	1.387422
C23	H38	1.089474
C23	H37	1.090268
C23	H36	1.088532
C24	C27	1.384414
C25	C28	1.382511
C25	H39	1.082573
C27	H40	1.081632
C28	H41	1.081495
C30	H43	1.088625
C30	H42	1.090467
C30	C31	1.509592
C31	H46	1.090154
C31	H44	1.090428
C31	H45	1.089615

Solvation input


CPCM Dielectric	-0.03852362Eh
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	-2074.26471027	Eh
Nuclear Repulsion	3408.06651063	Eh
Electronic Energy	-5482.33122089	Eh
One Electron Energy	-9627.74658353	Eh
Two Electron Energy	4145.41536263	Eh
Potential Energy	-4141.82315105	Eh
Kinetic Energy	2067.55844079	Eh
Virial Ratio	2.00324357
Dispersion correction	-0.026364966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.80266	-16.49877	-1.69611
y	-26.07131	27.87600	1.80469
z	9.53878	-7.47505	2.06373
μ [Debye]			8.19416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26471027	Eh
Final Single Point Energy	-2074.29107523
CPCM Dielectric	-0.03852362	Eh
Nuclear Repulsion	3408.06651063	Eh
Dispersion correction	-0.026364966	Eh

Report data

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