Novaluron_CONF46_octanol

Title:	Novaluron_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343473
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_CONF46_octanol
Cl	1.892461	-1.801677	1.739654
F	4.110451	1.262040	-1.178237
F	3.554068	-0.802267	-0.914872
F	5.351956	-1.082496	1.118538
F	-6.339745	-2.219910	-1.086586
F	-6.855940	1.850377	1.134168
F	8.065851	-1.242605	-0.019082
F	7.996711	0.875067	-0.345577
F	7.979096	-0.471811	-2.024042
O	3.235693	0.622891	0.772353
O	6.197801	-0.349927	-0.835377
O	-2.819896	2.275181	-1.202070
O	-4.466980	-0.927940	0.828141
N	-2.292639	0.541675	0.190624
N	-4.483881	0.943563	-0.472748
C	1.870936	0.628509	0.570639
C	-0.903812	0.639238	0.275146
C	4.031578	0.272566	-0.263992
C	1.115991	-0.453586	1.003650
C	1.230705	1.713161	0.002676
C	-0.256845	-0.448603	0.863660
C	-0.147453	1.730629	-0.149605
C	5.433573	-0.017549	0.276425
C	-6.551535	-0.173483	0.013292
C	-3.131330	1.315862	-0.528319
C	-5.070055	-0.099731	0.175487
C	-7.140550	-1.273666	-0.593395
C	-7.402605	0.798768	0.516532
C	-8.506276	-1.407284	-0.721031
C	-8.775097	0.707015	0.419854
C	-9.316478	-0.405046	-0.207344
C	7.543814	-0.293678	-0.789855
H	1.805434	2.574509	-0.311238
H	-0.831171	-1.300391	1.206387
H	-0.607701	2.599599	-0.589509
H	5.822498	0.841333	0.829812
H	-2.712954	-0.255284	0.661454
H	-5.079730	1.538213	-1.035742
H	-8.926730	-2.275275	-1.210643
H	-9.405528	1.484851	0.829042
H	-10.390559	-0.494315	-0.295822

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	1.721034
F2	C18	1.349490
F3	C18	1.344220
F4	C23	1.360120
F5	C27	1.334130
F6	C28	1.336487
F7	C32	1.329314
F8	C32	1.329836
F9	C32	1.320765
O10	C18	1.352838
O10	C16	1.379595
O11	C23	1.389469
O11	C32	1.347957
O12	C25	1.212940
O13	C26	1.214737
N14	C17	1.394813
N14	C25	1.348943
N14	H37	1.016607
N15	C25	1.403955
N15	H38	1.012723
N15	C26	1.360982
C16	C20	1.381647
C16	C19	1.388658
C17	C22	1.394140
C17	C21	1.395820
C18	C23	1.530296
C19	C21	1.379964
C20	C22	1.386656
C20	H33	1.082024
C21	H34	1.082984
C22	H35	1.077243
C23	H36	1.093242
C24	C26	1.492156
C24	C27	1.387592
C24	C28	1.386666
C27	C29	1.378170
C28	C30	1.378949
C29	C31	1.387365
C29	H39	1.081624
C30	H40	1.081622
C30	C31	1.386777
C31	H41	1.081410

Solvation input


CPCM Dielectric	-0.03496069Eh
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	-2322.91779781	Eh
Nuclear Repulsion	3371.75402106	Eh
Electronic Energy	-5694.67181887	Eh
One Electron Energy	-9911.36274451	Eh
Two Electron Energy	4216.69092564	Eh
Potential Energy	-4638.58869900	Eh
Kinetic Energy	2315.67090120	Eh
Virial Ratio	2.00312950
Dispersion correction	-0.018938550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.10793	49.55807	-3.54987
y	8.56517	-7.69447	0.87070
z	0.80679	-0.64798	0.15881
μ [Debye]			9.29926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91779781	Eh
Final Single Point Energy	-2322.93673636
CPCM Dielectric	-0.03496069	Eh
Nuclear Repulsion	3371.75402106	Eh
Dispersion correction	-0.018938550	Eh

Report data

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