lactofen_CONF1_octanol

Title:	lactofen_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363336
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_CONF1_octanol
Cl	-0.250306	1.894191	2.402020
F	-5.581399	1.459768	-0.548579
F	-4.560223	-0.365492	-1.044218
F	-4.940486	0.129016	1.015491
O	2.048878	-1.795239	0.278256
O	0.397514	3.243651	-0.146688
O	-0.713998	-3.926702	-0.328154
O	2.274549	-1.562226	-1.944289
O	-0.503425	-1.701219	-0.385321
O	4.851138	-1.081562	-0.385949
O	6.031288	0.652229	0.013197
N	4.974296	0.109353	-0.197484
C	2.556610	0.322323	-0.513689
C	1.411450	-3.063771	0.156433
C	1.495108	2.452550	-0.211966
C	3.778878	0.916889	-0.231497
C	1.414690	1.101240	-0.520311
C	2.723455	3.049786	0.048164
C	2.327797	-1.124819	-0.829635
C	-0.826630	2.636449	-0.125832
C	3.865612	2.278888	0.032762
C	-3.279367	1.362938	-0.118753
C	1.542155	-3.769768	1.492752
C	-1.253856	1.951024	1.005793
C	-1.638701	2.702834	-1.244933
C	-0.041676	-2.801663	-0.221482
C	-2.477767	1.304192	1.009887
C	-2.869135	2.072948	-1.241421
C	-4.591572	0.645438	-0.164785
C	-2.118952	-3.860776	-0.649532
C	-2.966788	-3.507474	0.549839
H	1.882866	-3.665013	-0.626586
H	0.465504	0.637717	-0.752418
H	2.779869	4.105799	0.276355
H	4.818528	2.741847	0.245546
H	2.594776	-3.881695	1.750116
H	1.109629	-4.766463	1.435662
H	1.043374	-3.220885	2.291744
H	-1.298334	3.240885	-2.120013
H	-2.782936	0.762230	1.894383
H	-3.489420	2.129059	-2.126460
H	-2.357072	-4.860615	-1.007689
H	-2.277624	-3.162592	-1.472714
H	-4.018115	-3.575454	0.266826
H	-2.786279	-2.494433	0.907560
H	-2.799973	-4.203058	1.372851

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	1.720405
F2	C29	1.337979
F3	C29	1.340285
F4	C29	1.334722
O5	C14	1.424896
O5	C19	1.324644
O6	C15	1.354553
O6	C20	1.366623
O7	C26	1.314956
O7	C30	1.442749
O8	C19	1.198588
O9	C26	1.204588
O10	N12	1.212009
O11	N12	1.206786
N12	C16	1.443016
C13	C17	1.382294
C13	C16	1.388193
C13	C19	1.498799
C14	C26	1.524170
C14	C23	1.516992
C14	H32	1.094004
C15	C17	1.388374
C15	C18	1.390394
C16	C21	1.390107
C17	H33	1.081518
C18	C21	1.378058
C18	H34	1.081858
C20	C24	1.390289
C20	C25	1.384288
C21	H35	1.080582
C22	C29	1.496264
C22	C27	1.385584
C22	C28	1.390247
C23	H36	1.089392
C23	H38	1.090157
C23	H37	1.087998
C24	C27	1.384329
C25	C28	1.382294
C25	H39	1.082180
C27	H40	1.081288
C28	H41	1.082218
C30	H43	1.090993
C30	H42	1.088419
C30	C31	1.510675
C31	H45	1.089403
C31	H46	1.090419
C31	H44	1.090874

Solvation input


CPCM Dielectric	-0.03438352Eh
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	-2074.26318041	Eh
Nuclear Repulsion	3471.37004378	Eh
Electronic Energy	-5545.63322419	Eh
One Electron Energy	-9756.73389670	Eh
Two Electron Energy	4211.10067251	Eh
Potential Energy	-4141.82779972	Eh
Kinetic Energy	2067.56461931	Eh
Virial Ratio	2.00323983
Dispersion correction	-0.026638219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.18281	-10.30110	-2.11829
y	-23.35920	23.69546	0.33626
z	-0.67388	1.24845	0.57458
μ [Debye]			5.64390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26318041	Eh
Final Single Point Energy	-2074.28981863
CPCM Dielectric	-0.03438352	Eh
Nuclear Repulsion	3471.37004378	Eh
Dispersion correction	-0.026638219	Eh

Report data

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