lactofen_CONF236_octanol

Title:	lactofen_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363251
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_CONF236_octanol
Cl	-1.244933	3.326197	-2.100105
F	-5.239479	0.394797	1.707101
F	-5.652502	1.185229	-0.250958
F	-4.709093	-0.734523	-0.042640
O	2.430054	-2.220182	0.559215
O	0.346898	2.864455	0.292948
O	-0.113766	-2.763986	0.323614
O	2.092670	-1.821123	-1.615839
O	0.288484	-4.670601	-0.787590
O	4.939020	-1.263226	-0.423587
O	6.020148	0.369588	0.426689
N	4.999919	-0.144726	0.038020
C	2.560195	-0.005070	-0.159153
C	2.090058	-3.596487	0.365145
C	1.449298	2.085772	0.221846
C	3.772916	0.613023	0.117794
C	1.395327	0.739496	-0.117678
C	2.666713	2.702609	0.488793
C	2.381705	-1.447367	-0.511505
C	-0.882626	2.276286	0.349618
C	3.828758	1.964526	0.433124
C	-3.407008	1.155916	0.442656
C	2.267501	-4.298961	1.695765
C	-1.752566	2.435251	-0.720380
C	-1.274175	1.553723	1.464700
C	0.656150	-3.735468	-0.124567
C	-3.021334	1.882503	-0.674327
C	-2.535044	0.988544	1.511495
C	-4.754845	0.505809	0.466953
C	-1.495613	-2.715277	-0.076927
C	-1.658987	-2.018580	-1.406380
H	2.747336	-4.043291	-0.384369
H	0.452597	0.258677	-0.345595
H	2.700121	3.755274	0.735700
H	4.774185	2.448068	0.633039
H	2.034971	-5.357320	1.584716
H	1.617158	-3.881965	2.464714
H	3.302017	-4.219665	2.028888
H	-0.592331	1.435367	2.297256
H	-3.686953	2.019043	-1.516104
H	-2.822930	0.425212	2.388639
H	-1.989257	-2.157639	0.717646
H	-1.919841	-3.719881	-0.094888
H	-1.265493	-1.001600	-1.377335
H	-2.720164	-1.957075	-1.648357
H	-1.168649	-2.558120	-2.216692

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	1.719045
F2	C29	1.336099
F3	C29	1.335214
F4	C29	1.341716
O5	C14	1.430900
O5	C19	1.321371
O6	C15	1.351550
O6	C20	1.364142
O7	C30	1.439551
O7	C26	1.318110
O8	C19	1.201161
O9	C26	1.203849
O10	N12	1.211541
O11	N12	1.206835
N12	C16	1.444328
C13	C16	1.389040
C13	C17	1.383118
C13	C19	1.495403
C14	C23	1.515093
C14	C26	1.521587
C14	H32	1.092437
C15	C17	1.389478
C15	C18	1.390629
C16	C21	1.388925
C17	H33	1.082531
C18	C21	1.377757
C18	H34	1.081750
C20	C25	1.385213
C20	C24	1.388150
C21	H35	1.080561
C22	C28	1.389515
C22	C29	1.496628
C22	C27	1.387200
C23	H38	1.089717
C23	H37	1.090007
C23	H36	1.089278
C24	C27	1.384711
C25	C28	1.382537
C25	H39	1.082621
C27	H40	1.081795
C28	H41	1.081482
C30	H43	1.090652
C30	H42	1.089032
C30	C31	1.509809
C31	H44	1.090839
C31	H45	1.090152
C31	H46	1.090018

Solvation input


CPCM Dielectric	-0.03938463Eh
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	-2074.26404449	Eh
Nuclear Repulsion	3442.16953527	Eh
Electronic Energy	-5516.43357977	Eh
One Electron Energy	-9695.97626175	Eh
Two Electron Energy	4179.54268198	Eh
Potential Energy	-4141.82868475	Eh
Kinetic Energy	2067.56464026	Eh
Virial Ratio	2.00324024
Dispersion correction	-0.028112693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.44687	-18.90352	-1.45665
y	-22.23561	24.10779	1.87218
z	6.78371	-4.51211	2.27159
μ [Debye]			8.34817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26404449	Eh
Final Single Point Energy	-2074.29215719
CPCM Dielectric	-0.03938463	Eh
Nuclear Repulsion	3442.16953527	Eh
Dispersion correction	-0.028112693	Eh

Report data

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