isoflucypram_CONF14_octanol

Title:	isoflucypram_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422364
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H21ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
isoflucypram_CONF14_octanol
Cl	5.525145	-1.966124	0.148469
F	-1.254581	0.412760	2.354868
F	-3.653759	-1.331535	-2.060058
F	-4.495506	0.680452	-2.061613
O	-1.481875	1.049012	-1.759850
N	-0.109651	-0.405831	-0.693271
N	-3.487062	-0.033545	2.060711
N	-4.365842	-0.262202	1.087289
C	0.079227	-1.458220	0.263306
C	-0.899846	-2.585019	0.352160
C	0.451907	-2.822547	-0.232986
C	1.015472	-0.123439	-1.578611
C	-1.267499	0.280199	-0.834408
C	2.280909	0.172893	-0.809706
C	2.534874	1.414231	-0.212622
C	-2.316921	0.074488	0.188884
C	1.595725	2.596897	-0.319438
C	3.214696	-0.854898	-0.692731
C	-3.684867	-0.186993	-0.034472
C	3.726477	1.569451	0.495751
C	-2.266736	0.162234	1.554183
C	4.384946	-0.666266	0.017428
C	1.089537	3.039685	1.052421
C	2.262943	3.759665	-1.054456
C	4.652256	0.548559	0.624113
C	-4.382184	-0.450390	-1.317077
C	-3.886215	0.024554	3.449019
H	0.560800	-1.156570	1.187131
H	-1.740254	-2.585538	-0.329327
H	-1.124838	-2.971522	1.337796
H	1.187594	-3.371975	0.339463
H	0.505610	-2.981515	-1.302643
H	0.744619	0.699040	-2.235686
H	1.185516	-0.986162	-2.226102
H	0.722937	2.311373	-0.906717
H	3.020101	-1.808553	-1.166470
H	3.952056	2.519058	0.965458
H	1.897949	3.411338	1.685190
H	0.361073	3.845545	0.947632
H	0.602848	2.224521	1.587948
H	2.607028	3.462432	-2.046261
H	1.559135	4.584031	-1.183011
H	3.123860	4.147708	-0.506424
H	5.565506	0.704636	1.182282
H	-5.379125	-0.863510	-1.157077
H	-3.269311	-0.635374	4.054515
H	-3.815500	1.041369	3.830351
H	-4.917855	-0.306401	3.509936

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	C22	1.734029
F2	C21	1.314655
F3	C26	1.363466
F4	C26	1.358668
O5	C13	1.222077
N6	C9	1.434656
N6	C13	1.353207
N6	C12	1.459272
N7	N8	1.331198
N7	C21	1.335700
N7	C27	1.445717
N8	C19	1.314432
C9	H28	1.084600
C9	C11	1.498861
C9	C10	1.495378
C10	C11	1.491996
C10	H30	1.082351
C10	H29	1.081994
C11	H32	1.082738
C11	H31	1.082037
C12	H34	1.091994
C12	H33	1.087005
C12	C14	1.510086
C13	C16	1.480112
C14	C15	1.400688
C14	C18	1.393555
C15	C17	1.513971
C15	C20	1.394921
C16	C19	1.410509
C16	C21	1.369036
C17	C23	1.527837
C17	C24	1.528876
C17	H35	1.090036
C18	C22	1.381808
C18	H36	1.082476
C19	C26	1.483477
C20	H37	1.083173
C20	C25	1.384111
C22	C25	1.383951
C23	H38	1.091812
C23	H40	1.090022
C23	H39	1.091353
C24	H43	1.091831
C24	H41	1.091063
C24	H42	1.091536
C25	H44	1.081637
C26	H45	1.090944
C27	H47	1.088268
C27	H48	1.085137
C27	H46	1.087521

Solvation input


CPCM Dielectric	-0.03102063Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1736.01251078	Eh
Nuclear Repulsion	2805.77996038	Eh
Electronic Energy	-4541.79247115	Eh
One Electron Energy	-7961.15598041	Eh
Two Electron Energy	3419.36350926	Eh
Potential Energy	-3466.18023845	Eh
Kinetic Energy	1730.16772767	Eh
Virial Ratio	2.00337816
Dispersion correction	-0.028563703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.41920	-8.38460	0.03460
y	13.53238	-14.17582	-0.64345
z	8.66224	-5.77419	2.88805
μ [Debye]			7.52135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.01251078	Eh
Final Single Point Energy	-1736.04107448
CPCM Dielectric	-0.03102063	Eh
Nuclear Repulsion	2805.77996038	Eh
Dispersion correction	-0.028563703	Eh

Report data

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