lactofen_CONF138_octanol

Title:	lactofen_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363310
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_CONF138_octanol
Cl	-0.499699	1.791931	2.407331
F	-5.294295	-0.017760	-0.632685
F	-5.501445	0.847438	1.326069
F	-5.927614	2.023063	-0.422896
O	2.306961	-2.020537	0.365645
O	0.191745	2.982037	-0.211412
O	-0.056982	-2.826530	-0.343287
O	2.331611	-1.765411	-1.859954
O	0.608885	-4.907664	-0.821634
O	5.953172	0.739835	-0.066985
O	4.903110	-1.078034	-0.446790
N	4.936532	0.118258	-0.256521
C	2.490371	0.149393	-0.459736
C	2.157701	-3.434700	0.233634
C	1.306596	2.219942	-0.228504
C	3.682438	0.834067	-0.254276
C	1.294489	0.847708	-0.447034
C	2.503799	2.901602	-0.034656
C	2.405379	-1.318121	-0.748971
C	-1.053899	2.430849	-0.150631
C	3.691456	2.207674	-0.047436
C	-3.672017	1.552590	0.015130
C	2.279379	-4.032033	1.622378
C	-1.532811	1.883771	1.033835
C	-1.878551	2.509347	-1.260179
C	0.820985	-3.804827	-0.386823
C	-2.843148	1.443716	1.121327
C	-3.188166	2.074592	-1.178697
C	-5.098386	1.100402	0.079492
C	-1.360959	-3.054414	-0.910867
C	-2.137724	-1.766846	-0.811185
H	2.945310	-3.835351	-0.410037
H	0.364780	0.315963	-0.611811
H	2.497568	3.970911	0.129005
H	4.618817	2.739586	0.108542
H	3.252387	-3.791700	2.049556
H	2.200358	-5.116304	1.564784
H	1.500825	-3.663501	2.290488
H	-1.495739	2.933202	-2.179162
H	-3.198711	1.033682	2.056539
H	-3.821731	2.155843	-2.051979
H	-1.857772	-3.856621	-0.362094
H	-1.253792	-3.368347	-1.950773
H	-1.665766	-0.965985	-1.381903
H	-2.251262	-1.443407	0.223632
H	-3.134237	-1.924348	-1.223093

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	1.721118
F2	C29	1.340098
F3	C29	1.334317
F4	C29	1.338401
O5	C14	1.428133
O5	C19	1.321152
O6	C20	1.363500
O6	C15	1.350546
O7	C30	1.440290
O7	C26	1.315213
O8	C19	1.199914
O9	C26	1.204283
O10	N12	1.206581
O11	N12	1.211790
N12	C16	1.444001
C13	C16	1.389970
C13	C17	1.384897
C13	C19	1.498158
C14	C23	1.516648
C14	C26	1.519464
C14	H32	1.093234
C15	C17	1.389578
C15	C18	1.391234
C16	C21	1.389122
C17	H33	1.083634
C18	C21	1.375583
C18	H34	1.081779
C20	C24	1.389824
C20	C25	1.384669
C21	H35	1.080397
C22	C29	1.497713
C22	C27	1.386560
C22	C28	1.389900
C23	H36	1.089489
C23	H38	1.090107
C23	H37	1.088671
C24	C27	1.385022
C25	C28	1.382296
C25	H39	1.082002
C27	H40	1.081284
C28	H41	1.081956
C30	H43	1.091532
C30	C31	1.507027
C30	H42	1.091564
C31	H44	1.090799
C31	H46	1.089731
C31	H45	1.090115

Solvation input


CPCM Dielectric	-0.03838623Eh
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	-2074.26574158	Eh
Nuclear Repulsion	3427.88490293	Eh
Electronic Energy	-5502.15064451	Eh
One Electron Energy	-9667.75184738	Eh
Two Electron Energy	4165.60120287	Eh
Potential Energy	-4141.82228864	Eh
Kinetic Energy	2067.55654706	Eh
Virial Ratio	2.00324499
Dispersion correction	-0.027409975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.41865	-17.41432	-1.99567
y	-19.50246	21.77090	2.26844
z	-5.11231	5.80524	0.69293
μ [Debye]			7.87902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26574158	Eh
Final Single Point Energy	-2074.29315155
CPCM Dielectric	-0.03838623	Eh
Nuclear Repulsion	3427.88490293	Eh
Dispersion correction	-0.027409975	Eh

Report data

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