lactofen_CONF171_octanol

Title:	lactofen_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363289
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_CONF171_octanol
Cl	-1.158757	2.674741	2.917073
F	-4.964228	0.302110	-1.298358
F	-5.548433	1.035439	0.636179
F	-5.530235	2.359746	-1.060070
O	2.368693	-2.132600	0.386326
O	0.448871	2.882624	0.514081
O	0.238024	-4.790811	-0.573025
O	2.175255	-1.802509	-1.822420
O	-0.223076	-2.655724	-0.074429
O	4.921996	-1.222961	-0.836208
O	6.009675	0.607216	-0.988053
N	4.995889	-0.014685	-0.784500
C	2.577753	0.050830	-0.386631
C	2.008856	-3.504960	0.244947
C	1.517066	2.124906	0.180747
C	3.794738	0.716875	-0.456971
C	1.433616	0.758077	-0.059677
C	2.740408	2.784523	0.117808
C	2.389044	-1.398797	-0.712756
C	-0.818954	2.454994	0.258024
C	3.879190	2.079018	-0.200937
C	-3.447128	1.714737	-0.194941
C	2.232311	-4.170664	1.589963
C	-1.705263	2.344412	1.320257
C	-1.248912	2.193414	-1.034509
C	0.544601	-3.579247	-0.160229
C	-3.024902	1.983769	1.096957
C	-2.559367	1.820123	-1.261032
C	-4.873285	1.349985	-0.471818
C	-1.131682	-5.076872	-0.918951
C	-1.978732	-5.350436	0.300922
H	2.629784	-3.984897	-0.516304
H	0.488042	0.234442	0.005290
H	2.795332	3.846081	0.318559
H	4.827824	2.594353	-0.245868
H	3.277629	-4.079246	1.883173
H	1.998494	-5.231858	1.525183
H	1.609649	-3.726599	2.366928
H	-0.559753	2.288790	-1.864101
H	-3.698820	1.909260	1.939320
H	-2.877119	1.620762	-2.275973
H	-1.070244	-5.959957	-1.552374
H	-1.540523	-4.262480	-1.518425
H	-1.578325	-6.178562	0.886284
H	-2.982583	-5.627973	-0.022947
H	-2.070761	-4.478173	0.947135

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	1.719770
F2	C29	1.337715
F3	C29	1.335074
F4	C29	1.340612
O5	C14	1.425778
O5	C19	1.321689
O6	C15	1.351402
O6	C20	1.362282
O7	C30	1.441385
O7	C26	1.316160
O8	C19	1.200018
O9	C26	1.203987
O10	N12	1.211637
O11	N12	1.206630
N12	C16	1.444029
C13	C17	1.384250
C13	C16	1.389106
C13	C19	1.497794
C14	C23	1.517288
C14	C26	1.521095
C14	H32	1.093341
C15	C17	1.390320
C15	C18	1.391266
C16	C21	1.388567
C17	H33	1.082832
C18	H34	1.081768
C18	C21	1.377011
C20	C24	1.387844
C20	C25	1.387058
C21	H35	1.080507
C22	C29	1.497875
C22	C27	1.385516
C22	C28	1.391322
C23	H36	1.089504
C23	H38	1.090218
C23	H37	1.088577
C24	C27	1.386136
C25	C28	1.381286
C25	H39	1.082709
C27	H40	1.081338
C28	H41	1.082043
C30	H42	1.088503
C30	H43	1.090759
C30	C31	1.510106
C31	H46	1.089451
C31	H44	1.090306
C31	H45	1.090704

Solvation input


CPCM Dielectric	-0.03587250Eh
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	-2074.26593774	Eh
Nuclear Repulsion	3319.50930812	Eh
Electronic Energy	-5393.77524587	Eh
One Electron Energy	-9452.68976307	Eh
Two Electron Energy	4058.91451720	Eh
Potential Energy	-4141.81411636	Eh
Kinetic Energy	2067.54817862	Eh
Virial Ratio	2.00324914
Dispersion correction	-0.023456887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.67203	-18.75048	-1.07845
y	-35.81652	35.65088	-0.16564
z	-0.57742	1.32862	0.75120
μ [Debye]			3.36709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26593774	Eh
Final Single Point Energy	-2074.28939463
CPCM Dielectric	-0.0358725	Eh
Nuclear Repulsion	3319.50930812	Eh
Dispersion correction	-0.023456887	Eh

Report data

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