isoflucypram_CONF32_octanol

Title:	isoflucypram_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422362
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_CONF32_octanol
Cl	2.892697	1.874470	3.236141
F	-0.849057	-1.311104	2.057391
F	-5.690767	0.088994	-0.707929
F	-3.970297	-0.012630	-2.061832
O	-1.568620	1.742167	-0.775846
N	-0.080407	0.036391	-0.880987
N	-3.134434	-1.424147	1.902105
N	-4.138657	-0.970141	1.149543
C	0.226569	-1.358747	-0.763185
C	-0.743659	-2.390015	-1.239604
C	0.504492	-2.132463	-2.017579
C	0.971443	0.867702	-1.446596
C	-1.247586	0.595978	-0.487977
C	2.205494	0.854153	-0.570938
C	3.464214	0.431531	-1.018440
C	-2.172082	-0.212570	0.328978
C	3.693758	-0.019794	-2.446383
C	2.044203	1.292860	0.741563
C	-3.577882	-0.235207	0.218682
C	4.527802	0.480800	-0.116607
C	-1.961425	-0.993784	1.435618
C	3.119063	1.321991	1.608166
C	3.869470	1.193812	-3.360861
C	4.865563	-0.982112	-2.609923
C	4.374129	0.917150	1.187990
C	-4.387704	0.431963	-0.838402
C	-3.371377	-2.255022	3.060983
H	0.843529	-1.622110	0.089001
H	-1.675150	-2.053385	-1.675687
H	-0.827145	-3.299214	-0.658406
H	1.307617	-2.857057	-1.986532
H	0.394458	-1.621954	-2.966326
H	0.600442	1.886989	-1.538865
H	1.186635	0.528011	-2.458155
H	2.804391	-0.563435	-2.775338
H	1.071592	1.624550	1.084492
H	5.514634	0.165133	-0.427637
H	3.980631	0.883739	-4.401701
H	3.018991	1.876160	-3.311127
H	4.760392	1.762532	-3.085612
H	4.879777	-1.372929	-3.628648
H	5.830964	-0.500780	-2.441623
H	4.790412	-1.835064	-1.932981
H	5.221179	0.938126	1.860379
H	-4.309422	1.518892	-0.828873
H	-4.443864	-2.392163	3.152797
H	-2.899394	-3.228140	2.942665
H	-2.998171	-1.775892	3.963749

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	1.734006
F2	C21	1.313262
F3	C26	1.353744
F4	C26	1.366994
O5	C13	1.224614
N6	C13	1.352738
N6	C9	1.433360
N6	C12	1.455122
N7	C21	1.333706
N7	C27	1.445508
N7	N8	1.334517
N8	C19	1.311907
C9	H28	1.084537
C9	C11	1.499794
C9	C10	1.493931
C10	H29	1.082203
C10	H30	1.082314
C10	C11	1.493137
C11	H32	1.082981
C11	H31	1.082132
C12	C14	1.513223
C12	H34	1.088554
C12	H33	1.088624
C13	C16	1.475079
C14	C18	1.393247
C14	C15	1.401158
C15	C20	1.395331
C15	C17	1.515060
C16	C21	1.370884
C16	C19	1.410302
C17	C24	1.525099
C17	H35	1.093037
C17	C23	1.529701
C18	C22	1.381004
C18	H36	1.083324
C19	C26	1.489414
C20	H37	1.081768
C20	C25	1.384193
C22	C25	1.384065
C23	H40	1.092221
C23	H38	1.091719
C23	H39	1.091507
C24	H42	1.091790
C24	H41	1.091211
C24	H43	1.091524
C25	H44	1.081684
C26	H45	1.089786
C27	H48	1.088042
C27	H46	1.085111
C27	H47	1.087992

Solvation input


CPCM Dielectric	-0.02970170Eh
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	-1736.01191679	Eh
Nuclear Repulsion	2774.30687902	Eh
Electronic Energy	-4510.31879581	Eh
One Electron Energy	-7897.78903220	Eh
Two Electron Energy	3387.47023639	Eh
Potential Energy	-3466.17243617	Eh
Kinetic Energy	1730.16051938	Eh
Virial Ratio	2.00338200
Dispersion correction	-0.027350378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.00488	-30.95415	2.05074
y	-12.53895	10.25324	-2.28571
z	-23.32532	23.62426	0.29895
μ [Debye]			7.84233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.01191679	Eh
Final Single Point Energy	-1736.03926717
CPCM Dielectric	-0.0297017	Eh
Nuclear Repulsion	2774.30687902	Eh
Dispersion correction	-0.027350378	Eh

Report data

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