lactofen_CONF10_octanol

Title:	lactofen_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363335
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_CONF10_octanol
Cl	-0.323710	2.571048	2.425118
F	-4.907188	0.349602	1.121539
F	-5.683564	2.290078	0.640022
F	-5.338711	0.855693	-0.922953
O	1.990750	-1.841125	0.495603
O	0.400620	3.322367	-0.319286
O	-0.445378	-4.301067	-0.225582
O	1.842711	-1.682898	-1.735172
O	-0.644171	-2.094643	0.114113
O	4.627816	-1.240398	-0.498886
O	5.878507	0.430339	-0.052402
N	4.800131	-0.060923	-0.280889
C	2.375186	0.249098	-0.460403
C	1.481965	-3.172308	0.462014
C	1.437701	2.452615	-0.317821
C	3.640038	0.798818	-0.296911
C	1.270002	1.082140	-0.472220
C	2.708150	2.999791	-0.166466
C	2.083609	-1.206265	-0.660498
C	-0.870668	2.835259	-0.198132
C	3.807827	2.170810	-0.155257
C	-3.446113	1.855092	0.057458
C	1.662483	-3.762984	1.847851
C	-1.348109	2.443276	1.048422
C	-1.688425	2.752511	-1.309561
C	0.009433	-3.105683	0.084422
C	-2.633713	1.952341	1.180232
C	-2.980480	2.267239	-1.183615
C	-4.843278	1.335148	0.219927
C	-1.837605	-4.444159	-0.570698
C	-2.103276	-4.072193	-2.009985
H	2.026833	-3.772261	-0.271505
H	0.285816	0.649850	-0.601608
H	2.829763	4.068710	-0.052737
H	4.792624	2.598413	-0.033050
H	2.717104	-3.758893	2.120660
H	1.321720	-4.796601	1.859445
H	1.103230	-3.206349	2.599802
H	-1.310453	3.061768	-2.275282
H	-2.984705	1.646320	2.156845
H	-3.600846	2.205137	-2.066867
H	-2.453978	-3.861507	0.115224
H	-2.051086	-5.497713	-0.399690
H	-1.929890	-3.014359	-2.204476
H	-3.148196	-4.283892	-2.240602
H	-1.487925	-4.658039	-2.693250

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	1.720759
F2	C29	1.337269
F3	C29	1.339571
F4	C29	1.334731
O5	C14	1.425496
O5	C19	1.322210
O6	C15	1.353517
O6	C20	1.366794
O7	C26	1.316016
O7	C30	1.441484
O8	C19	1.200056
O9	C26	1.204276
O10	N12	1.211766
O11	N12	1.206830
N12	C16	1.444032
C13	C17	1.384027
C13	C16	1.388802
C13	C19	1.497710
C14	C26	1.521632
C14	C23	1.517244
C14	H32	1.093103
C15	C18	1.391528
C15	C17	1.389303
C16	C21	1.389454
C17	H33	1.082699
C18	H34	1.081810
C18	C21	1.377180
C20	C25	1.382334
C20	C24	1.391222
C21	H35	1.080557
C22	C29	1.499603
C22	C27	1.389271
C22	C28	1.388143
C23	H36	1.089342
C23	H38	1.089971
C23	H37	1.088402
C24	C27	1.382450
C25	H39	1.082183
C25	C28	1.385914
C27	H40	1.081951
C28	H41	1.081131
C30	H43	1.088482
C30	H42	1.090820
C30	C31	1.510128
C31	H44	1.089450
C31	H46	1.090286
C31	H45	1.090806

Solvation input


CPCM Dielectric	-0.03527754Eh
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	-2074.26571314	Eh
Nuclear Repulsion	3392.89398293	Eh
Electronic Energy	-5467.15969607	Eh
One Electron Energy	-9599.84814705	Eh
Two Electron Energy	4132.68845098	Eh
Potential Energy	-4141.81064937	Eh
Kinetic Energy	2067.54493623	Eh
Virial Ratio	2.00325061
Dispersion correction	-0.024433289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.81181	-14.30747	-1.49566
y	-29.77662	30.06198	0.28536
z	-8.32040	8.45772	0.13732
μ [Debye]			3.88595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26571314	Eh
Final Single Point Energy	-2074.29014643
CPCM Dielectric	-0.03527754	Eh
Nuclear Repulsion	3392.89398293	Eh
Dispersion correction	-0.024433289	Eh

Report data

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