lactofen_CONF362_octanol

Title:	lactofen_CONF362_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363203
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_CONF362_octanol
Cl	-1.165297	4.091480	-1.625579
F	-5.283146	-0.095963	-0.093286
F	-5.788974	1.510065	1.239426
F	-5.784576	1.839992	-0.885547
O	2.643782	-2.373989	0.126015
O	0.250022	2.769250	0.517269
O	0.305344	-3.430645	0.151984
O	1.844974	-1.697635	-1.858038
O	0.968844	-5.436840	-0.580020
O	4.921325	-1.105504	-0.757472
O	5.746671	-0.068672	0.918542
N	4.848556	-0.304704	0.147417
C	2.419771	-0.088416	-0.201931
C	2.617962	-3.747314	-0.258145
C	1.315580	1.941179	0.442700
C	3.610792	0.430620	0.296234
C	1.267644	0.677801	-0.137919
C	2.506972	2.445146	0.951067
C	2.287825	-1.466537	-0.766699
C	-1.027525	2.319496	0.394815
C	3.657421	1.689924	0.872992
C	-3.694674	1.608565	0.182824
C	3.503133	-4.501026	0.714803
C	-1.834179	2.909119	-0.569046
C	-1.555831	1.361777	1.248563
C	1.202561	-4.301160	-0.252244
C	-3.171893	2.564335	-0.672692
C	-2.886298	1.004239	1.140710
C	-5.138709	1.220359	0.104645
C	-1.076861	-3.836215	0.181948
C	-1.894915	-2.624483	0.548656
H	3.010393	-3.862709	-1.272933
H	0.342597	0.277700	-0.533173
H	2.532908	3.433723	1.389702
H	4.587918	2.095892	1.243682
H	4.522662	-4.121115	0.658451
H	3.527189	-5.557271	0.454267
H	3.148386	-4.405952	1.741187
H	-0.929727	0.907084	2.005988
H	-3.782735	3.044770	-1.424145
H	-3.285177	0.260533	1.818446
H	-1.199866	-4.635618	0.915121
H	-1.365191	-4.223622	-0.796665
H	-2.946268	-2.907057	0.604486
H	-1.801811	-1.837516	-0.200444
H	-1.605613	-2.222929	1.520244

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	1.720942
F2	C29	1.338933
F3	C29	1.339590
F4	C29	1.334754
O5	C19	1.321784
O5	C14	1.426277
O6	C20	1.359926
O6	C15	1.351546
O7	C30	1.440790
O7	C26	1.313847
O8	C19	1.200227
O9	C26	1.204919
O10	N12	1.210537
O11	N12	1.207044
N12	C16	1.447380
C13	C16	1.391437
C13	C17	1.385129
C13	C19	1.495189
C14	C26	1.519915
C14	H32	1.094126
C14	C23	1.515994
C15	C17	1.391237
C15	C18	1.389905
C16	C21	1.385883
C17	H33	1.082598
C18	C21	1.378401
C18	H34	1.081831
C20	C25	1.387522
C20	C24	1.388299
C21	H35	1.080762
C22	C28	1.391484
C22	C29	1.497349
C22	C27	1.385173
C23	H36	1.089471
C23	H37	1.088169
C23	H38	1.090114
C24	C27	1.385315
C25	C28	1.381886
C25	H39	1.082795
C27	H40	1.081031
C28	H41	1.082372
C30	C31	1.507309
C30	H43	1.091284
C30	H42	1.091658
C31	H46	1.090378
C31	H44	1.090095
C31	H45	1.090475

Solvation input


CPCM Dielectric	-0.03816827Eh
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	-2074.26538038	Eh
Nuclear Repulsion	3345.07554302	Eh
Electronic Energy	-5419.34092340	Eh
One Electron Energy	-9501.98292568	Eh
Two Electron Energy	4082.64200228	Eh
Potential Energy	-4141.80994977	Eh
Kinetic Energy	2067.54456940	Eh
Virial Ratio	2.00325062
Dispersion correction	-0.025459055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.84427	-23.03409	-1.18982
y	-30.79727	32.20707	1.40980
z	9.87743	-7.79942	2.07801
μ [Debye]			7.06297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26538038	Eh
Final Single Point Energy	-2074.29083943
CPCM Dielectric	-0.03816827	Eh
Nuclear Repulsion	3345.07554302	Eh
Dispersion correction	-0.025459055	Eh

Report data

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