isoflucypram_CONF41_octanol

Title:	isoflucypram_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422361
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_CONF41_octanol
Cl	2.890291	0.688632	3.409402
F	-0.889863	-1.430282	2.042258
F	-5.650139	0.149829	-0.765864
F	-3.901142	0.073168	-2.083309
O	-1.475745	1.695023	-0.735661
N	-0.052751	-0.064536	-0.872516
N	-3.176181	-1.472589	1.859666
N	-4.157756	-0.973164	1.105753
C	0.191002	-1.476140	-0.786182
C	-0.818460	-2.450106	-1.301259
C	0.451293	-2.231111	-2.055195
C	1.017388	0.732715	-1.438663
C	-1.200237	0.532930	-0.470326
C	2.224809	0.837219	-0.529068
C	3.502409	1.085441	-1.053694
C	-2.159625	-0.260178	0.321380
C	3.734795	1.191601	-2.547825
C	2.053613	0.726448	0.846214
C	-3.563852	-0.238588	0.194939
C	4.569770	1.188950	-0.166000
C	-1.986052	-1.069021	1.414295
C	3.137397	0.838529	1.699144
C	4.883339	2.122122	-2.925317
C	3.964987	-0.201154	-3.139796
C	4.407387	1.066355	1.205125
C	-4.339743	0.477591	-0.855091
C	-3.447722	-2.316373	3.001761
H	0.781665	-1.790904	0.067455
H	-1.726588	-2.059488	-1.741605
H	-0.952310	-3.368405	-0.744316
H	1.220510	-2.991712	-2.030770
H	0.379252	-1.692717	-2.992043
H	0.638721	1.730355	-1.661264
H	1.295495	0.291433	-2.394766
H	2.835805	1.611900	-3.006100
H	1.071454	0.547268	1.262751
H	5.568121	1.371332	-0.541173
H	4.901827	2.264979	-4.006751
H	4.779124	3.106031	-2.465801
H	5.857728	1.719494	-2.643491
H	3.148354	-0.888721	-2.911530
H	4.060411	-0.152786	-4.226081
H	4.881357	-0.642973	-2.743006
H	5.258709	1.149575	1.866945
H	-4.247766	1.561255	-0.803330
H	-2.997299	-3.298343	2.873131
H	-3.073787	-1.860558	3.916162
H	-4.524080	-2.429647	3.079159

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	1.734507
F2	C21	1.313955
F3	C26	1.353709
F4	C26	1.365448
O5	C13	1.223424
N6	C13	1.354787
N6	C9	1.435094
N6	C12	1.449596
N7	C21	1.333278
N7	C27	1.445713
N7	N8	1.334653
N8	C19	1.312214
C9	H28	1.084737
C9	C11	1.499375
C9	C10	1.494298
C10	H29	1.082212
C10	H30	1.082301
C10	C11	1.492867
C11	H32	1.082932
C11	H31	1.082038
C12	C14	1.515305
C12	H34	1.089131
C12	H33	1.090058
C13	C16	1.475210
C14	C18	1.390316
C14	C15	1.403249
C15	C20	1.392111
C15	C17	1.515817
C16	C21	1.370700
C16	C19	1.410073
C17	C23	1.525622
C17	H35	1.093092
C17	C24	1.530746
C18	C22	1.383705
C18	H36	1.081779
C19	C26	1.489121
C20	H37	1.081999
C20	C25	1.386139
C22	C25	1.381606
C23	H39	1.090914
C23	H38	1.090986
C23	H40	1.091315
C24	H42	1.091540
C24	H43	1.091962
C24	H41	1.091670
C25	H44	1.081518
C26	H45	1.088791
C27	H47	1.087991
C27	H48	1.085066
C27	H46	1.087976

Solvation input


CPCM Dielectric	-0.02975481Eh
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	-1736.01229093	Eh
Nuclear Repulsion	2772.13230813	Eh
Electronic Energy	-4508.14459905	Eh
One Electron Energy	-7893.47760300	Eh
Two Electron Energy	3385.33300394	Eh
Potential Energy	-3466.17534030	Eh
Kinetic Energy	1730.16304938	Eh
Virial Ratio	2.00338075
Dispersion correction	-0.027095830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.84912	-30.95685	1.89228
y	-5.03295	3.13684	-1.89611
z	-24.24349	24.37443	0.13094
μ [Debye]			6.81708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.01229093	Eh
Final Single Point Energy	-1736.03938676
CPCM Dielectric	-0.02975481	Eh
Nuclear Repulsion	2772.13230813	Eh
Dispersion correction	-0.027095830	Eh

Report data

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