lactofen_CONF471_octanol

Title:	lactofen_CONF471_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363185
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_CONF471_octanol
Cl	-2.307630	1.772501	-2.819073
F	-4.276842	5.386531	1.563625
F	-5.480595	4.938682	-0.160359
F	-5.810277	3.883209	1.682926
O	3.080682	-2.580298	0.732066
O	-1.126749	0.430732	-0.529816
O	1.585669	-4.433370	-0.328987
O	3.400524	-2.272807	-1.463753
O	3.280715	-5.878735	-0.571778
O	4.953718	-0.383848	0.298269
O	4.829343	1.700012	0.740572
N	4.330270	0.646920	0.426818
C	2.300264	-0.593843	-0.185588
C	3.663105	-3.882628	0.668629
C	0.192828	0.552517	-0.271783
C	2.907140	0.603365	0.185356
C	0.939263	-0.613231	-0.412377
C	0.803588	1.748613	0.087417
C	3.027049	-1.886589	-0.390938
C	-1.996876	1.415982	-0.171842
C	2.164797	1.766606	0.315507
C	-3.863742	3.344433	0.489727
C	3.770365	-4.393999	2.092354
C	-2.658623	2.115222	-1.170293
C	-2.266275	1.683251	1.161647
C	2.827086	-4.840079	-0.164165
C	-3.602178	3.076887	-0.843790
C	-3.196331	2.648614	1.493704
C	-4.861258	4.389503	0.884922
C	0.674293	-5.276502	-1.061316
C	0.053508	-6.328722	-0.173708
H	4.657184	-3.827466	0.217351
H	0.442687	-1.532421	-0.697964
H	0.241962	2.667610	0.184508
H	2.639444	2.697549	0.590210
H	4.230343	-5.380408	2.097061
H	2.792655	-4.467338	2.568419
H	4.400261	-3.730287	2.683243
H	-1.751945	1.129063	1.936673
H	-4.110279	3.605617	-1.638240
H	-3.396793	2.845954	2.538807
H	1.181838	-5.720908	-1.918183
H	-0.083920	-4.593015	-1.439864
H	0.788942	-7.039856	0.201848
H	-0.683852	-6.888583	-0.750394
H	-0.462328	-5.878997	0.675297

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	1.720212
F2	C29	1.340241
F3	C29	1.333337
F4	C29	1.339321
O5	C14	1.428042
O5	C19	1.321078
O6	C15	1.350073
O6	C20	1.362345
O7	C26	1.316698
O7	C30	1.441452
O8	C19	1.199825
O9	C26	1.204464
O10	N12	1.211485
O11	N12	1.206863
N12	C16	1.444126
C13	C16	1.392553
C13	C19	1.497190
C13	C17	1.379903
C14	C23	1.516574
C14	C26	1.519601
C14	H32	1.093109
C15	C18	1.390215
C15	C17	1.391366
C16	C21	1.386053
C17	H33	1.083078
C18	C21	1.380304
C18	H34	1.081391
C20	C25	1.386435
C20	C24	1.386993
C21	H35	1.080466
C22	C28	1.391967
C22	C29	1.497795
C22	C27	1.385014
C23	H38	1.089235
C23	H36	1.088395
C23	H37	1.089924
C24	C27	1.386254
C25	H39	1.082740
C25	C28	1.381011
C27	H40	1.081144
C28	H41	1.082298
C30	H43	1.088733
C30	C31	1.510096
C30	H42	1.090559
C31	H44	1.089778
C31	H46	1.090481
C31	H45	1.090739

Solvation input


CPCM Dielectric	-0.03915135Eh
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	-2074.26503470	Eh
Nuclear Repulsion	3221.60574505	Eh
Electronic Energy	-5295.87077975	Eh
One Electron Energy	-9255.35268831	Eh
Two Electron Energy	3959.48190857	Eh
Potential Energy	-4141.82380452	Eh
Kinetic Energy	2067.55876982	Eh
Virial Ratio	2.00324357
Dispersion correction	-0.023399651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.51724	-30.32400	-2.80676
y	-50.42661	50.80681	0.38021
z	8.04992	-6.52896	1.52097
μ [Debye]			8.17172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2650347	Eh
Final Single Point Energy	-2074.28843435
CPCM Dielectric	-0.03915135	Eh
Nuclear Repulsion	3221.60574505	Eh
Dispersion correction	-0.023399651	Eh

Report data

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