isoflucypram_CONF88_octanol

Title:	isoflucypram_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422355
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_CONF88_octanol
Cl	2.610902	-2.366264	-2.411576
F	-3.217073	1.154512	2.306695
F	-1.296391	-2.215856	-1.342941
F	-2.775962	-1.220071	-2.597676
O	-1.201084	1.109046	-1.289107
N	-0.216414	0.835329	0.723809
N	-4.270674	-0.673847	1.396311
N	-4.144008	-1.526306	0.382001
C	-0.208956	0.292406	2.052101
C	-0.373215	-1.175433	2.272656
C	0.957419	-0.536224	2.497332
C	0.896001	1.693941	0.361103
C	-1.243443	0.688240	-0.143887
C	2.056676	0.987931	-0.310884
C	3.340278	1.554298	-0.282855
C	-2.443341	-0.036467	0.331092
C	3.618331	2.842544	0.466412
C	1.847702	-0.214024	-0.978353
C	-3.067445	-1.147999	-0.270787
C	4.377546	0.870559	-0.910985
C	-3.272747	0.214592	1.389871
C	2.902125	-0.862806	-1.596651
C	3.936840	2.532146	1.931103
C	4.731999	3.682492	-0.151582
C	4.178041	-0.333048	-1.568234
C	-2.627062	-1.931621	-1.450200
C	-5.383448	-0.744749	2.316325
H	-0.620766	0.951685	2.809552
H	-0.478802	-1.808304	1.401030
H	-0.960456	-1.489784	3.125554
H	1.304126	-0.386599	3.511352
H	1.741035	-0.751137	1.783568
H	1.229070	2.174400	1.279954
H	0.535608	2.495049	-0.287649
H	2.717629	3.461155	0.438512
H	0.867035	-0.665753	-1.011349
H	5.380374	1.276541	-0.894059
H	4.082013	3.450569	2.503076
H	3.140530	1.965354	2.417955
H	4.851227	1.940531	2.010355
H	4.558974	3.869720	-1.212209
H	4.786156	4.650225	0.348791
H	5.713913	3.218067	-0.047639
H	5.005203	-0.840723	-2.045330
H	-3.178760	-2.867734	-1.544629
H	-6.042578	0.112488	2.194222
H	-5.936830	-1.651632	2.095251
H	-5.030348	-0.789749	3.343992

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	1.734733
F2	C21	1.314198
F3	C26	1.364910
F4	C26	1.358372
O5	C13	1.220820
N6	C12	1.451288
N6	C9	1.434985
N6	C13	1.352524
N7	C21	1.336123
N7	N8	1.330998
N7	C27	1.445586
N8	C19	1.314624
C9	H28	1.085342
C9	C10	1.493378
C9	C11	1.498429
C10	H29	1.082315
C10	H30	1.082175
C10	C11	1.493203
C11	H32	1.081527
C11	H31	1.082049
C12	H33	1.089065
C12	C14	1.515646
C12	H34	1.092033
C13	C16	1.480054
C14	C15	1.403279
C14	C18	1.390640
C15	C17	1.516012
C15	C20	1.392110
C16	C21	1.368195
C16	C19	1.409705
C17	C23	1.530724
C17	C24	1.525675
C17	H35	1.093033
C18	C22	1.383842
C18	H36	1.080211
C19	C26	1.482908
C20	H37	1.082022
C20	C25	1.385802
C22	C25	1.381815
C23	H38	1.091663
C23	H40	1.091967
C23	H39	1.091965
C24	H42	1.090786
C24	H43	1.091169
C24	H41	1.090835
C25	H44	1.081458
C26	H45	1.090686
C27	H48	1.087568
C27	H47	1.085146
C27	H46	1.088217

Solvation input


CPCM Dielectric	-0.03387986Eh
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	-1736.01205470	Eh
Nuclear Repulsion	2812.30478378	Eh
Electronic Energy	-4548.31683848	Eh
One Electron Energy	-7974.94292607	Eh
Two Electron Energy	3426.62608759	Eh
Potential Energy	-3466.17963528	Eh
Kinetic Energy	1730.16758057	Eh
Virial Ratio	2.00337798
Dispersion correction	-0.028300050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.04755	-25.48836	-0.44081
y	22.85300	-22.07596	0.77704
z	25.91252	-21.88427	4.02825
μ [Debye]			10.48778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.0120547	Eh
Final Single Point Energy	-1736.04035475
CPCM Dielectric	-0.03387986	Eh
Nuclear Repulsion	2812.30478378	Eh
Dispersion correction	-0.028300050	Eh

Report data

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