lactofen_CONF225_octanol

Title:	lactofen_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363258
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_CONF225_octanol
Cl	-1.238608	2.011123	2.722926
F	-5.819319	1.468830	0.182352
F	-5.406776	1.475280	-1.926465
F	-5.056204	-0.302410	-0.768303
O	2.665079	-2.243221	0.233428
O	0.288605	2.731399	0.350333
O	0.186261	-2.932656	0.370417
O	1.972868	-1.881164	-1.866519
O	0.532174	-5.024504	-0.348118
O	4.899305	-1.158935	-1.163540
O	6.013775	0.549201	-0.534575
N	4.973536	-0.032207	-0.724216
C	2.531506	-0.031062	-0.484806
C	2.426643	-3.644591	0.099676
C	1.392589	2.003946	0.076405
C	3.739060	0.653440	-0.422860
C	1.352641	0.649947	-0.233834
C	2.605646	2.682791	0.141691
C	2.392225	-1.485019	-0.813947
C	-0.955940	2.255382	0.058025
C	3.777927	2.005458	-0.106908
C	-3.558045	1.478965	-0.469808
C	3.012361	-4.324049	1.322611
C	-1.811932	1.931154	1.103208
C	-1.393250	2.157694	-1.252233
C	0.939759	-3.943554	-0.005097
C	-3.118235	1.554467	0.844429
C	-2.692888	1.763983	-1.518334
C	-4.961965	1.034821	-0.746670
C	-1.245174	-3.092369	0.347464
C	-1.860199	-1.739827	0.600261
H	2.911472	-4.027240	-0.802114
H	0.412373	0.114486	-0.266612
H	2.625292	3.737858	0.379595
H	4.716560	2.539329	-0.070925
H	4.076621	-4.103647	1.400722
H	2.902786	-5.403274	1.229208
H	2.518513	-4.005140	2.240826
H	-0.721921	2.405566	-2.064592
H	-3.772959	1.317919	1.672775
H	-3.016230	1.698382	-2.548048
H	-1.533555	-3.810437	1.117966
H	-1.556121	-3.487748	-0.620957
H	-1.624622	-1.037569	-0.200363
H	-1.531653	-1.316386	1.550004
H	-2.944107	-1.845999	0.640183

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	1.720053
F2	C29	1.336601
F3	C29	1.335581
F4	C29	1.340722
O5	C14	1.427788
O5	C19	1.321482
O6	C20	1.364158
O6	C15	1.350187
O7	C30	1.440500
O7	C26	1.315555
O8	C19	1.200291
O9	C26	1.205090
O10	N12	1.211624
O11	N12	1.206688
N12	C16	1.443904
C13	C16	1.389448
C13	C17	1.384371
C13	C19	1.497239
C14	C23	1.516674
C14	H32	1.093025
C14	C26	1.520257
C15	C18	1.391618
C15	C17	1.389661
C16	C21	1.388988
C17	H33	1.082542
C18	C21	1.376526
C18	H34	1.081735
C20	C24	1.389336
C20	C25	1.384760
C21	H35	1.080437
C22	C27	1.387931
C22	C28	1.388934
C22	C29	1.498302
C23	H37	1.088787
C23	H36	1.089646
C23	H38	1.090279
C24	C27	1.383939
C25	C28	1.383791
C25	H39	1.082613
C27	H40	1.082024
C28	H41	1.081279
C30	H43	1.091262
C30	C31	1.507160
C30	H42	1.091998
C31	H45	1.090530
C31	H46	1.089827
C31	H44	1.090716

Solvation input


CPCM Dielectric	-0.03843936Eh
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	-2074.26581669	Eh
Nuclear Repulsion	3412.62506254	Eh
Electronic Energy	-5486.89087923	Eh
One Electron Energy	-9637.00543947	Eh
Two Electron Energy	4150.11456025	Eh
Potential Energy	-4141.81120579	Eh
Kinetic Energy	2067.54538910	Eh
Virial Ratio	2.00325044
Dispersion correction	-0.027624490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.92667	-21.21560	-1.28893
y	-20.74083	22.85547	2.11463
z	2.54774	-1.39055	1.15720
μ [Debye]			6.94805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26581669	Eh
Final Single Point Energy	-2074.29344118
CPCM Dielectric	-0.03843936	Eh
Nuclear Repulsion	3412.62506254	Eh
Dispersion correction	-0.027624490	Eh

Report data

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