isoflucypram_CONF124_octanol

Title:	isoflucypram_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422366
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_CONF124_octanol
Cl	3.380905	-0.276342	3.012188
F	-0.829721	-1.738870	2.155531
F	-3.707038	0.223783	-1.858523
F	-3.861568	1.947529	-0.532834
O	-0.851506	1.277678	-0.665438
N	-0.033407	-0.802911	-0.960987
N	-3.089350	-1.318157	2.143289
N	-4.006622	-0.682300	1.417729
C	-0.176871	-2.227155	-0.874775
C	-1.451048	-2.877811	-1.306431
C	-0.224958	-3.017367	-2.146320
C	1.118927	-0.250760	-1.655092
C	-0.916770	0.080105	-0.439369
C	2.129824	0.391356	-0.727014
C	2.942254	1.455488	-1.144454
C	-1.978771	-0.438967	0.448139
C	2.808995	2.067347	-2.525649
C	2.280656	-0.129729	0.554393
C	-3.355943	-0.140714	0.412283
C	3.857773	1.978742	-0.233709
C	-1.881744	-1.193533	1.585731
C	3.211324	0.404857	1.426295
C	1.728584	3.151078	-2.514188
C	4.119002	2.624011	-3.075356
C	4.005853	1.470077	1.046341
C	-4.111566	0.614637	-0.616909
C	-3.425805	-1.982103	3.382238
H	0.356890	-2.699398	-0.055473
H	-2.241321	-2.243586	-1.685919
H	-1.796935	-3.725807	-0.729924
H	0.300603	-3.963060	-2.163226
H	-0.199817	-2.471465	-3.081245
H	0.775520	0.455218	-2.409319
H	1.598797	-1.068715	-2.194497
H	2.495325	1.283638	-3.219779
H	1.669612	-0.959280	0.884056
H	4.486373	2.812152	-0.518591
H	1.586144	3.569284	-3.512427
H	0.767599	2.765308	-2.172862
H	2.008878	3.969652	-1.847621
H	4.917227	1.880509	-3.055432
H	3.982550	2.932542	-4.112795
H	4.463336	3.502506	-2.527441
H	4.729931	1.898434	1.725906
H	-5.187297	0.456130	-0.528590
H	-3.089453	-3.016216	3.369231
H	-2.981944	-1.464917	4.230858
H	-4.506113	-1.964339	3.482747

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	1.734314
F2	C21	1.314845
F3	C26	1.363090
F4	C26	1.358738
O5	C13	1.220470
N6	C13	1.353563
N6	C9	1.434045
N6	C12	1.454141
N7	N8	1.331217
N7	C21	1.335932
N7	C27	1.445345
N8	C19	1.314390
C9	H28	1.085896
C9	C10	1.494392
C9	C11	1.497856
C10	H30	1.082172
C10	H29	1.082028
C10	C11	1.492711
C11	H32	1.082925
C11	H31	1.082051
C12	C14	1.515109
C12	H34	1.091001
C12	H33	1.088665
C13	C16	1.478158
C14	C18	1.391504
C14	C15	1.402382
C15	C20	1.393351
C15	C17	1.516519
C16	C21	1.368539
C16	C19	1.409554
C17	C23	1.530324
C17	C24	1.525835
C17	H35	1.092888
C18	C22	1.382801
C18	H36	1.081761
C19	C26	1.483495
C20	H37	1.082067
C20	C25	1.385350
C22	C25	1.382149
C23	H40	1.092218
C23	H39	1.090328
C23	H38	1.091635
C24	H41	1.091034
C24	H42	1.090913
C24	H43	1.091114
C25	H44	1.081475
C26	H45	1.090927
C27	H46	1.087516
C27	H48	1.085119
C27	H47	1.088416

Solvation input


CPCM Dielectric	-0.03253789Eh
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	-1736.01158756	Eh
Nuclear Repulsion	2803.59703192	Eh
Electronic Energy	-4539.60861948	Eh
One Electron Energy	-7957.63200390	Eh
Two Electron Energy	3418.02338442	Eh
Potential Energy	-3466.18225126	Eh
Kinetic Energy	1730.17066370	Eh
Virial Ratio	2.00337592
Dispersion correction	-0.027100896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.86937	-16.78598	0.08339
y	1.59356	-4.30260	-2.70903
z	-22.96620	23.08077	0.11457
μ [Debye]			6.89523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.01158756	Eh
Final Single Point Energy	-1736.03868846
CPCM Dielectric	-0.03253789	Eh
Nuclear Repulsion	2803.59703192	Eh
Dispersion correction	-0.027100896	Eh

Report data

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