lactofen_CONF205_octanol

Title:	lactofen_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363272
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_CONF205_octanol
Cl	-1.029600	3.750974	-1.991303
F	-5.476573	1.445257	-0.518417
F	-4.711767	-0.285817	0.502487
F	-5.354898	1.424568	1.629483
O	2.106978	-2.066483	0.533027
O	0.527657	3.077643	0.372496
O	-0.239284	-4.535779	-0.452804
O	2.275084	-1.700590	-1.674430
O	-0.431458	-2.319759	-0.228585
O	4.860161	-1.353882	-0.164249
O	6.089031	0.350764	0.207918
N	5.012581	-0.170294	0.047017
C	2.583292	0.100340	-0.147017
C	1.651619	-3.401384	0.328350
C	1.583791	2.241105	0.266779
C	3.830979	0.657553	0.102951
C	1.455720	0.899073	-0.071901
C	2.837556	2.796877	0.504200
C	2.345848	-1.327177	-0.536864
C	-0.737966	2.569021	0.406600
C	3.960058	2.004546	0.418185
C	-3.330624	1.609562	0.453818
C	1.766019	-4.126839	1.656120
C	-1.595826	2.831569	-0.651551
C	-1.178678	1.830478	1.494472
C	0.210533	-3.336055	-0.155685
C	-2.900224	2.360551	-0.628538
C	-2.470942	1.345192	1.516173
C	-4.720862	1.054020	0.509217
C	-1.611544	-4.658983	-0.878317
C	-1.899215	-6.122848	-1.084609
H	2.265601	-3.906167	-0.423237
H	0.486051	0.464437	-0.277655
H	2.927606	3.844187	0.759562
H	4.931150	2.437922	0.609326
H	2.800995	-4.115334	1.996218
H	1.467665	-5.167219	1.543686
H	1.140463	-3.669227	2.422721
H	-0.507226	1.635738	2.321262
H	-3.552246	2.579140	-1.463313
H	-2.798019	0.763347	2.368360
H	-1.753251	-4.095113	-1.801828
H	-2.266889	-4.234703	-0.115712
H	-1.277194	-6.552549	-1.870012
H	-2.940669	-6.238995	-1.384798
H	-1.752098	-6.695966	-0.168703

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	1.720713
F2	C29	1.334240
F3	C29	1.339885
F4	C29	1.339516
O5	C14	1.425204
O5	C19	1.322233
O6	C15	1.351440
O6	C20	1.364427
O7	C26	1.315277
O7	C30	1.441991
O8	C19	1.199375
O9	C26	1.204294
O10	N12	1.211918
O11	N12	1.206704
N12	C16	1.443829
C13	C16	1.389134
C13	C17	1.383848
C13	C19	1.498721
C14	C26	1.521607
C14	C23	1.517348
C14	H32	1.093921
C15	C17	1.390020
C15	C18	1.391825
C16	C21	1.389397
C17	H33	1.082359
C18	C21	1.376662
C18	H34	1.081747
C20	C25	1.386773
C20	C24	1.387277
C21	H35	1.080449
C22	C29	1.498151
C22	C28	1.391956
C22	C27	1.385902
C23	H36	1.089484
C23	H38	1.090140
C23	H37	1.088139
C24	C27	1.387026
C25	C28	1.380550
C25	H39	1.082753
C27	H40	1.081556
C28	H41	1.082472
C30	H42	1.091285
C30	C31	1.506058
C30	H43	1.091356
C31	H45	1.090060
C31	H44	1.090143
C31	H46	1.090409

Solvation input


CPCM Dielectric	-0.03664030Eh
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	-2074.26646479	Eh
Nuclear Repulsion	3333.93743656	Eh
Electronic Energy	-5408.20390135	Eh
One Electron Energy	-9481.56916019	Eh
Two Electron Energy	4073.36525884	Eh
Potential Energy	-4141.80555855	Eh
Kinetic Energy	2067.53909375	Eh
Virial Ratio	2.00325381
Dispersion correction	-0.023467876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21608	-16.64122	-1.42514
y	-38.50492	38.20497	-0.29995
z	5.72436	-4.04980	1.67456
μ [Debye]			5.64094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26646479	Eh
Final Single Point Energy	-2074.28993267
CPCM Dielectric	-0.0366403	Eh
Nuclear Repulsion	3333.93743656	Eh
Dispersion correction	-0.023467876	Eh

Report data

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