Novaluron_CONF25_octanol

Title:	Novaluron_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343488
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H9ClF8N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Novaluron_CONF25_octanol
Cl	2.095169	0.867874	2.723188
F	4.161630	0.501829	-1.903021
F	3.676615	-1.323407	-0.852135
F	5.359877	-0.708854	1.161524
F	-6.523657	-2.390829	-1.021205
F	-6.776261	2.066131	0.334330
F	8.152414	-0.649034	0.416633
F	7.911875	0.916907	-1.026204
F	8.256738	-1.101422	-1.685514
O	3.216473	0.640766	0.110202
O	6.328918	-0.639507	-0.863551
O	-2.894321	0.347485	2.374253
O	-4.497397	-0.218004	-1.394459
N	-2.320097	0.145821	0.171614
N	-4.541127	0.083729	0.863451
C	1.856434	0.458809	0.073193
C	-0.929771	0.250365	0.213844
C	4.069104	-0.050498	-0.674610
C	1.189929	0.580524	1.283878
C	1.117700	0.227649	-1.076442
C	-0.189578	0.491283	1.368376
C	-0.256983	0.115754	-1.001126
C	5.444234	-0.006939	-0.000770
C	-6.606507	-0.164549	-0.331587
C	-3.184739	0.203262	1.204641
C	-5.115383	-0.098977	-0.355531
C	-7.264823	-1.325495	-0.709929
C	-7.392523	0.931026	-0.009266
C	-8.639339	-1.417028	-0.752429
C	-8.770417	0.893763	-0.051702
C	-9.383756	-0.293374	-0.422886
C	7.645767	-0.363099	-0.779222
H	1.588404	0.146572	-2.046322
H	-0.661745	0.606016	2.329980
H	-0.814964	-0.068831	-1.911066
H	5.725459	1.025011	0.226364
H	-2.727808	-0.003147	-0.747232
H	-5.153115	0.118037	1.669999
H	-9.117125	-2.344238	-1.038569
H	-9.349279	1.773079	0.196282
H	-10.463372	-0.344009	-0.458183

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	C19	1.724425
F2	C18	1.350044
F3	C18	1.343823
F4	C23	1.360415
F5	C27	1.334600
F6	C28	1.336526
F7	C32	1.329857
F8	C32	1.330500
F9	C32	1.319004
O10	C16	1.372656
O10	C18	1.349354
O11	C32	1.348185
O11	C23	1.388236
O12	C25	1.213728
O13	C26	1.214679
N14	C17	1.394890
N14	C25	1.348351
N14	H37	1.016217
N15	C25	1.403740
N15	H38	1.013028
N15	C26	1.359805
C16	C20	1.385938
C16	C19	1.387372
C17	C21	1.392434
C17	C22	1.395319
C18	C23	1.531973
C19	C21	1.384971
C20	H33	1.081112
C20	C22	1.381284
C21	H34	1.077399
C22	H35	1.083238
C23	H36	1.093434
C24	C27	1.387198
C24	C26	1.492757
C24	C28	1.386361
C27	C29	1.378216
C28	C30	1.379051
C29	H39	1.081607
C29	C31	1.387571
C30	H40	1.081561
C30	C31	1.386815
C31	H41	1.081379

Solvation input


CPCM Dielectric	-0.03443630Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2322.91706489	Eh
Nuclear Repulsion	3350.95719149	Eh
Electronic Energy	-5673.87425638	Eh
One Electron Energy	-9869.50155340	Eh
Two Electron Energy	4195.62729702	Eh
Potential Energy	-4638.58206963	Eh
Kinetic Energy	2315.66500475	Eh
Virial Ratio	2.00313174
Dispersion correction	-0.018769031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.31462	50.73720	-3.57741
y	2.17746	-1.70534	0.47212
z	-1.07456	0.25878	-0.81578
μ [Debye]			9.40337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91706489	Eh
Final Single Point Energy	-2322.93583392
CPCM Dielectric	-0.0344363	Eh
Nuclear Repulsion	3350.95719149	Eh
Dispersion correction	-0.018769031	Eh

Report data

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