lactofen_CONF276_octanol

Title:	lactofen_CONF276_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363230
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_CONF276_octanol
Cl	-1.971830	0.713902	2.228094
F	-4.436307	5.500375	0.619742
F	-5.728853	4.675924	-0.886013
F	-5.932441	4.056228	1.161759
O	3.057855	-2.588251	0.540782
O	-1.335602	0.216058	-0.591733
O	1.572066	-4.593823	-0.280503
O	3.173239	-2.433984	-1.689368
O	3.360763	-5.833150	-0.817958
O	4.809275	-0.387819	-0.187399
O	4.659062	1.711940	0.162716
N	4.167444	0.632546	-0.060780
C	2.136018	-0.693260	-0.440282
C	3.680841	-3.873744	0.505511
C	-0.005339	0.391743	-0.441463
C	2.732959	0.540403	-0.191836
C	0.764129	-0.761926	-0.562542
C	0.592794	1.621656	-0.195420
C	2.883502	-1.977499	-0.616965
C	-2.193873	1.258992	-0.396698
C	1.966669	1.688669	-0.071586
C	-4.051361	3.270598	-0.012657
C	3.825315	-4.344430	1.938973
C	-2.611947	1.584127	0.889693
C	-2.691928	1.949817	-1.484327
C	2.860538	-4.870463	-0.295555
C	-3.541511	2.588488	1.086327
C	-3.624959	2.956464	-1.294865
C	-5.040577	4.374105	0.216479
C	0.675672	-5.434417	-1.031957
C	0.674935	-5.085878	-2.501293
H	4.664659	-3.796557	0.036119
H	0.275833	-1.710796	-0.748755
H	0.012852	2.530181	-0.104074
H	2.431439	2.645794	0.116808
H	4.440085	-3.645279	2.505374
H	4.321559	-5.313976	1.958173
H	2.858023	-4.442713	2.432372
H	-2.358338	1.690623	-2.480640
H	-3.859989	2.825708	2.093020
H	-4.007155	3.481144	-2.159239
H	-0.302425	-5.247389	-0.591785
H	0.920566	-6.484717	-0.867590
H	1.633182	-5.290370	-2.978194
H	0.421322	-4.037907	-2.663991
H	-0.080200	-5.691124	-3.004957

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	1.719988
F2	C29	1.340242
F3	C29	1.334282
F4	C29	1.337917
O5	C19	1.320528
O5	C14	1.428932
O6	C15	1.350202
O6	C20	1.364690
O7	C30	1.440418
O7	C26	1.317921
O8	C19	1.200989
O9	C26	1.204116
O10	N12	1.212074
O11	N12	1.206951
N12	C16	1.443403
C13	C16	1.392835
C13	C17	1.379037
C13	C19	1.496402
C14	H32	1.092788
C14	C23	1.515662
C14	C26	1.519228
C15	C18	1.389599
C15	C17	1.392011
C16	C21	1.385704
C17	H33	1.083265
C18	H34	1.081709
C18	C21	1.381071
C20	C24	1.391151
C20	C25	1.381389
C21	H35	1.080552
C22	C27	1.390319
C22	C29	1.499593
C22	C28	1.387284
C23	H36	1.089754
C23	H37	1.089333
C23	H38	1.090301
C24	C27	1.382568
C25	H39	1.082175
C25	C28	1.385562
C27	H40	1.082189
C28	H41	1.080974
C30	H43	1.090926
C30	C31	1.510109
C30	H42	1.088763
C31	H45	1.090428
C31	H46	1.090976
C31	H44	1.089720

Solvation input


CPCM Dielectric	-0.03879152Eh
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	-2074.26528090	Eh
Nuclear Repulsion	3258.15013230	Eh
Electronic Energy	-5332.41541319	Eh
One Electron Energy	-9328.69032899	Eh
Two Electron Energy	3996.27491580	Eh
Potential Energy	-4141.81873012	Eh
Kinetic Energy	2067.55344922	Eh
Virial Ratio	2.00324627
Dispersion correction	-0.024341708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.72989	-31.66860	-2.93870
y	-44.63954	45.31246	0.67292
z	-9.57193	9.92191	0.34997
μ [Debye]			7.71438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2652809	Eh
Final Single Point Energy	-2074.2896226
CPCM Dielectric	-0.03879152	Eh
Nuclear Repulsion	3258.1501323	Eh
Dispersion correction	-0.024341708	Eh

Report data

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