isoflucypram_CONF130_octanol

Title:	isoflucypram_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422365
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_CONF130_octanol
Cl	3.074183	0.135814	3.213798
F	-0.875810	-1.620283	2.146972
F	-3.824891	0.088383	-1.931181
F	-4.283863	1.709208	-0.547221
O	-1.200929	1.502829	-0.525007
N	-0.109312	-0.437392	-0.918037
N	-3.169547	-1.550858	2.020366
N	-4.136197	-1.021842	1.273589
C	-0.044846	-1.870437	-0.866340
C	-1.199960	-2.693782	-1.337672
C	0.046277	-2.627876	-2.155850
C	0.984765	0.261941	-1.559864
C	-1.111497	0.295929	-0.373086
C	2.136238	0.614758	-0.640741
C	3.261663	1.278132	-1.154945
C	-2.123370	-0.414840	0.439891
C	3.327441	1.724643	-2.601288
C	2.094144	0.276249	0.705971
C	-3.526654	-0.329035	0.337300
C	4.306761	1.577160	-0.286468
C	-1.969697	-1.209857	1.543002
C	3.156069	0.583161	1.539973
C	2.854823	3.174975	-2.718373
C	4.709382	1.551386	-3.224749
C	4.273736	1.234872	1.056606
C	-4.336451	0.359373	-0.696780
C	-3.459154	-2.337311	3.198414
H	0.541397	-2.278570	-0.048876
H	-2.068521	-2.175718	-1.722046
H	-1.426217	-3.596660	-0.785574
H	0.709876	-3.481989	-2.183624
H	-0.000324	-2.064404	-3.079516
H	0.596812	1.163195	-2.035053
H	1.351821	-0.374689	-2.366077
H	2.645270	1.107882	-3.190322
H	1.233171	-0.228042	1.121238
H	5.183344	2.094229	-0.655025
H	2.837097	3.494869	-3.761965
H	1.849421	3.311235	-2.315829
H	3.520184	3.848749	-2.174376
H	5.456854	2.210163	-2.779721
H	5.067853	0.525188	-3.131155
H	4.669918	1.790298	-4.288736
H	5.105067	1.476722	1.704652
H	-5.380976	0.046252	-0.669812
H	-3.153381	-1.810265	4.100018
H	-4.531334	-2.501480	3.230062
H	-2.956820	-3.300742	3.150930

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	1.315225
F3	C26	1.363406
F4	C26	1.359113
O5	C13	1.219707
N6	C13	1.356136
N6	C9	1.435426
N6	C12	1.448452
N7	N8	1.331145
N7	C21	1.335589
N7	C27	1.445745
N8	C19	1.314595
C9	H28	1.085588
C9	C11	1.498283
C9	C10	1.494771
C10	H29	1.081911
C10	H30	1.082217
C10	C11	1.492269
C11	H32	1.082973
C11	H31	1.081963
C12	H33	1.090216
C12	C14	1.514978
C12	H34	1.090875
C13	C16	1.479869
C14	C15	1.403942
C14	C18	1.389242
C15	C17	1.515126
C15	C20	1.391366
C16	C21	1.368401
C16	C19	1.409643
C17	C23	1.529882
C17	C24	1.525937
C17	H35	1.092114
C18	H36	1.080755
C18	C22	1.384716
C19	C26	1.482902
C20	H37	1.082401
C20	C25	1.386398
C22	C25	1.381141
C23	H38	1.091664
C23	H40	1.092067
C23	H39	1.091532
C24	H43	1.091194
C24	H41	1.091216
C24	H42	1.091029
C25	H44	1.081465
C26	H45	1.090782
C27	H46	1.088193
C27	H47	1.085137
C27	H48	1.087563

Solvation input


CPCM Dielectric	-0.03286346Eh
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	-1736.01248933	Eh
Nuclear Repulsion	2782.38255920	Eh
Electronic Energy	-4518.39504853	Eh
One Electron Energy	-7914.76218187	Eh
Two Electron Energy	3396.36713334	Eh
Potential Energy	-3466.17753928	Eh
Kinetic Energy	1730.16504995	Eh
Virial Ratio	2.00337970
Dispersion correction	-0.026663577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.18000	-23.54870	0.63130
y	-1.30126	-1.52863	-2.82989
z	-24.71780	24.61026	-0.10754
μ [Debye]			7.37489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.01248933	Eh
Final Single Point Energy	-1736.03915291
CPCM Dielectric	-0.03286346	Eh
Nuclear Repulsion	2782.3825592	Eh
Dispersion correction	-0.026663577	Eh

Report data

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