isoflucypram_CONF8_octanol

Title:	isoflucypram_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422356
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_CONF8_octanol
Cl	5.555483	-1.411004	0.644263
F	-3.773393	-2.312854	-1.047158
F	-2.045415	2.485282	0.472284
F	-0.955317	1.289425	1.927689
O	-1.621836	0.162621	-2.229452
N	-0.183201	-0.748410	-0.731581
N	-4.431025	-1.053254	0.767029
N	-4.022883	-0.008990	1.479849
C	0.027178	-1.452617	0.501743
C	-0.719507	-2.714188	0.797755
C	0.736435	-2.771125	0.478334
C	0.976091	-0.533890	-1.593850
C	-1.399321	-0.317697	-1.128360
C	2.154408	0.064727	-0.861105
C	2.248216	1.433921	-0.570147
C	-2.515389	-0.441113	-0.150486
C	1.208755	2.424926	-1.049704
C	3.183459	-0.793832	-0.486227
C	-2.879469	0.367032	0.944923
C	3.380301	1.883450	0.105898
C	-3.563300	-1.315011	-0.215806
C	4.292654	-0.313646	0.186196
C	1.022095	3.616977	-0.117066
C	1.568764	2.903648	-2.458424
C	4.400914	1.029442	0.493432
C	-2.208149	1.575842	1.475052
C	-5.656652	-1.756985	1.071024
H	0.253897	-0.821429	1.351915
H	-1.392670	-3.100825	0.044608
H	-1.050369	-2.868247	1.816465
H	1.448510	-2.961057	1.270653
H	1.010070	-3.193737	-0.480208
H	0.667449	0.095858	-2.425107
H	1.278648	-1.487016	-2.033294
H	0.244736	1.918579	-1.108432
H	3.117851	-1.846295	-0.729623
H	3.487338	2.933964	0.342079
H	0.182732	4.225412	-0.455184
H	0.814306	3.305407	0.906281
H	1.895778	4.270575	-0.098843
H	0.800801	3.575011	-2.847230
H	2.516837	3.445969	-2.457459
H	1.667271	2.075618	-3.162390
H	5.264774	1.414665	1.018182
H	-2.775535	2.037625	2.283853
H	-5.452426	-2.794407	1.327659
H	-6.116410	-1.266897	1.923046
H	-6.343229	-1.718122	0.228059

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	1.734577
F2	C21	1.315666
F3	C26	1.363491
F4	C26	1.362535
O5	C13	1.221729
N6	C13	1.349776
N6	C9	1.435707
N6	C12	1.460645
N7	C21	1.336947
N7	C27	1.445618
N7	N8	1.328601
N8	C19	1.317169
C9	C10	1.495568
C9	H28	1.082863
C9	C11	1.497350
C10	H30	1.082115
C10	H29	1.081604
C10	C11	1.491656
C11	H32	1.082719
C11	H31	1.082079
C12	H33	1.087580
C12	C14	1.511188
C12	H34	1.092292
C13	C16	1.488985
C14	C18	1.391619
C14	C15	1.402907
C15	C20	1.393101
C15	C17	1.514115
C16	C19	1.409104
C16	C21	1.366046
C17	C24	1.530775
C17	C23	1.525005
C17	H35	1.090490
C18	H36	1.082231
C18	C22	1.383129
C19	C26	1.480854
C20	H37	1.082043
C20	C25	1.386060
C22	C25	1.382027
C23	H40	1.091258
C23	H39	1.089721
C23	H38	1.090434
C24	H42	1.092225
C24	H43	1.091286
C24	H41	1.091634
C25	H44	1.081672
C26	H45	1.090564
C27	H46	1.088032
C27	H47	1.085129
C27	H48	1.087882

Solvation input


CPCM Dielectric	-0.02910215Eh
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	-1736.00981910	Eh
Nuclear Repulsion	2838.52707935	Eh
Electronic Energy	-4574.53689845	Eh
One Electron Energy	-8026.93500454	Eh
Two Electron Energy	3452.39810609	Eh
Potential Energy	-3466.17073664	Eh
Kinetic Energy	1730.16091754	Eh
Virial Ratio	2.00338055
Dispersion correction	-0.029598178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25169	-1.53351	-1.28182
y	7.44211	-8.78182	-1.33971
z	-5.21828	6.55549	1.33721
μ [Debye]			5.81068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.0098191	Eh
Final Single Point Energy	-1736.03941728
CPCM Dielectric	-0.02910215	Eh
Nuclear Repulsion	2838.52707935	Eh
Dispersion correction	-0.029598178	Eh

Report data

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