lactofen_CONF280_octanol

Title:	lactofen_CONF280_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363225
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_CONF280_octanol
Cl	-1.911791	0.404768	1.873052
F	-5.516395	4.168081	1.707209
F	-4.407202	5.579607	0.524400
F	-5.993301	4.444392	-0.372412
O	2.997767	-2.522166	0.454609
O	-1.296556	0.392963	-1.006261
O	1.517249	-4.528067	-0.287920
O	3.127335	-2.457199	-1.782424
O	3.247675	-5.938374	-0.485325
O	4.603090	1.566339	0.588742
O	4.788439	-0.407761	-0.200802
N	4.136314	0.571056	0.091093
C	2.119398	-0.652239	-0.594548
C	3.629989	-3.800957	0.494956
C	0.019818	0.502239	-0.719172
C	2.718353	0.535405	-0.179898
C	0.767460	-0.661980	-0.869694
C	0.621223	1.686824	-0.312038
C	2.839601	-1.957499	-0.729793
C	-2.159966	1.378356	-0.625085
C	1.976034	1.697681	-0.046056
C	-4.003042	3.301674	0.118526
C	3.859398	-4.139718	1.955702
C	-2.557092	1.488419	0.702168
C	-2.682856	2.233875	-1.578671
C	2.782486	-4.873229	-0.169544
C	-3.478452	2.450250	1.079694
C	-3.608916	3.192652	-1.210008
C	-4.982532	4.369479	0.500457
C	0.608829	-5.445280	-0.926587
C	0.724826	-5.396276	-2.432274
H	4.587492	-3.761133	-0.031315
H	0.277083	-1.576625	-1.180288
H	0.056044	2.603311	-0.207493
H	2.445302	2.622342	0.257938
H	4.482457	-3.377847	2.423259
H	4.381223	-5.091724	2.036422
H	2.920835	-4.211990	2.505560
H	-2.369699	2.137802	-2.610030
H	-3.774262	2.517042	2.117741
H	-4.012564	3.849642	-1.968865
H	-0.377096	-5.114339	-0.605041
H	0.765632	-6.454420	-0.542917
H	1.691171	-5.753914	-2.785830
H	0.566043	-4.386538	-2.811942
H	-0.043182	-6.038698	-2.864847

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	1.720954
F2	C29	1.334849
F3	C29	1.340145
F4	C29	1.337597
O5	C19	1.321618
O5	C14	1.427109
O6	C15	1.351740
O6	C20	1.364467
O7	C26	1.316805
O7	C30	1.440278
O8	C19	1.200218
O9	C26	1.204430
O10	N12	1.206699
O11	N12	1.211838
N12	C16	1.444064
C13	C16	1.393262
C13	C19	1.496893
C13	C17	1.379687
C14	H32	1.093325
C14	C23	1.516960
C14	C26	1.519733
C15	C18	1.389492
C15	C17	1.391773
C16	C21	1.385582
C17	H33	1.083288
C18	H34	1.081807
C18	C21	1.380716
C20	C24	1.389757
C20	C25	1.383710
C21	H35	1.080566
C22	C27	1.387069
C22	C29	1.498492
C22	C28	1.390044
C23	H36	1.089614
C23	H37	1.088638
C23	H38	1.090169
C24	C27	1.384395
C25	H39	1.082127
C25	C28	1.383023
C27	H40	1.081437
C28	H41	1.081865
C30	C31	1.510943
C30	H42	1.088560
C30	H43	1.090942
C31	H44	1.089371
C31	H45	1.090381
C31	H46	1.090716

Solvation input


CPCM Dielectric	-0.03809305Eh
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	-2074.26504732	Eh
Nuclear Repulsion	3265.60609912	Eh
Electronic Energy	-5339.87114644	Eh
One Electron Energy	-9343.64860521	Eh
Two Electron Energy	4003.77745877	Eh
Potential Energy	-4141.81969477	Eh
Kinetic Energy	2067.55464746	Eh
Virial Ratio	2.00324557
Dispersion correction	-0.024283373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.63771	-31.47826	-2.84055
y	-43.69561	44.63351	0.93791
z	-9.86489	9.96598	0.10110
μ [Debye]			7.60785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26504732	Eh
Final Single Point Energy	-2074.28933069
CPCM Dielectric	-0.03809305	Eh
Nuclear Repulsion	3265.60609912	Eh
Dispersion correction	-0.024283373	Eh

Report data

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