lactofen_CONF72_octanol

Title:	lactofen_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363165
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_CONF72_octanol
Cl	-0.712026	1.482506	2.411785
F	-5.727435	1.207264	0.374827
F	-5.430913	1.068027	-1.750212
F	-4.836940	-0.556067	-0.472127
O	2.409437	-1.984376	0.177785
O	0.238498	3.031680	0.082810
O	-0.115497	-2.320397	0.010907
O	2.066134	-1.591328	-2.003108
O	-0.017009	-4.530750	-0.338102
O	5.957288	0.641560	0.041424
O	4.896035	-0.988734	-0.838078
N	4.941864	0.119362	-0.349990
C	2.499101	0.223643	-0.525850
C	2.017441	-3.350060	0.046246
C	1.351537	2.274782	-0.046565
C	3.702863	0.852580	-0.236941
C	1.319976	0.943914	-0.443457
C	2.561238	2.902864	0.233535
C	2.343471	-1.217937	-0.898362
C	-0.992633	2.464543	-0.083101
C	3.736007	2.191095	0.133708
C	-3.520350	1.389168	-0.412394
C	2.465067	-4.070324	1.303513
C	-1.575133	1.723772	0.942810
C	-1.678153	2.667049	-1.264945
C	0.509930	-3.469135	-0.126439
C	-2.838249	1.186010	0.782008
C	-2.945389	2.132424	-1.431994
C	-4.880512	0.780512	-0.569557
C	-1.553107	-2.277557	-0.070148
C	-2.178888	-2.525433	1.280594
H	2.492808	-3.805377	-0.826860
H	0.384759	0.453816	-0.680980
H	2.578103	3.944413	0.525085
H	4.674199	2.685253	0.341429
H	1.997962	-3.653836	2.196195
H	3.547270	-4.001706	1.408538
H	2.204363	-5.124780	1.237268
H	-1.219955	3.246910	-2.055523
H	-3.276708	0.613471	1.589971
H	-3.461524	2.302903	-2.365781
H	-1.910578	-2.985145	-0.818651
H	-1.775043	-1.272702	-0.425443
H	-3.259515	-2.403743	1.203106
H	-1.813365	-1.816164	2.023566
H	-1.985421	-3.535604	1.641797

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	1.720770
F2	C29	1.338378
F3	C29	1.333999
F4	C29	1.340834
O5	C14	1.426904
O5	C19	1.322828
O6	C15	1.352216
O6	C20	1.365597
O7	C30	1.440530
O7	C26	1.315151
O8	C19	1.198666
O9	C26	1.203949
O10	N12	1.207055
O11	N12	1.211696
N12	C16	1.444130
C13	C16	1.388551
C13	C17	1.384166
C13	C19	1.497043
C14	C23	1.516532
C14	C26	1.522034
C14	H32	1.093436
C15	C17	1.389147
C15	C18	1.391517
C16	C21	1.389281
C17	H33	1.082240
C18	C21	1.377194
C18	H34	1.081716
C20	C24	1.393033
C20	C25	1.381196
C21	H35	1.080530
C22	C29	1.498400
C22	C27	1.390371
C22	C28	1.386576
C23	H37	1.089450
C23	H36	1.090197
C23	H38	1.088224
C24	C27	1.382211
C25	C28	1.385502
C25	H39	1.082219
C27	H40	1.082983
C28	H41	1.080471
C30	H43	1.088680
C30	H42	1.090286
C30	C31	1.509155
C31	H45	1.090265
C31	H46	1.090111
C31	H44	1.090214

Solvation input


CPCM Dielectric	-0.03794480Eh
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	-2074.26381330	Eh
Nuclear Repulsion	3469.95690533	Eh
Electronic Energy	-5544.22071863	Eh
One Electron Energy	-9751.62414073	Eh
Two Electron Energy	4207.40342210	Eh
Potential Energy	-4141.81767609	Eh
Kinetic Energy	2067.55386278	Eh
Virial Ratio	2.00324536
Dispersion correction	-0.028336027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.46986	-17.11871	-1.64885
y	-18.21879	20.61878	2.39999
z	3.37643	-2.47461	0.90181
μ [Debye]			7.74808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2638133	Eh
Final Single Point Energy	-2074.29214933
CPCM Dielectric	-0.0379448	Eh
Nuclear Repulsion	3469.95690533	Eh
Dispersion correction	-0.028336027	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License