Novaluron_CONF9_octanol

Title:	Novaluron_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343464
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_CONF9_octanol
Cl	2.079866	-1.438959	1.881798
F	4.253735	2.450025	-0.477517
F	4.047919	0.724205	-1.762123
F	5.845269	0.986485	1.239496
F	-6.358448	-0.383933	-2.289759
F	-6.653981	-0.123709	2.365128
F	7.415902	-1.107794	-1.450327
F	6.482512	-2.720388	-0.377122
F	7.637783	-1.242354	0.678387
O	3.359922	0.585059	0.360041
O	5.634411	-0.760236	-0.160562
O	-2.794150	2.225259	-1.355579
O	-4.335567	-0.921884	0.833054
N	-2.179594	0.455883	-0.047848
N	-4.414282	0.909780	-0.516422
C	2.006917	0.625136	0.147850
C	-0.788101	0.568305	-0.035271
C	4.268455	1.099974	-0.489443
C	1.266486	-0.308589	0.865348
C	1.336783	1.519446	-0.667134
C	-0.110129	-0.335064	0.783843
C	-0.046882	1.491834	-0.767562
C	5.658527	0.624677	-0.058749
C	-6.451997	-0.234833	0.041228
C	-3.063721	1.255289	-0.677341
C	-4.969338	-0.132034	0.161651
C	-7.100190	-0.375994	-1.178536
C	-7.247690	-0.263327	1.179777
C	-8.466459	-0.527683	-1.283010
C	-8.618096	-0.398902	1.125348
C	-9.218281	-0.532614	-0.118005
C	6.788320	-1.437988	-0.325355
H	1.861137	2.272019	-1.238253
H	-0.660518	-1.066963	1.361748
H	-0.520872	2.205600	-1.419693
H	6.432824	1.093911	-0.672276
H	-2.573426	-0.299007	0.506927
H	-5.036893	1.550981	-0.991905
H	-8.930562	-0.643358	-2.253181
H	-9.202949	-0.399280	2.035186
H	-10.292149	-0.644368	-0.179461

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	1.724092
F2	C18	1.350184
F3	C18	1.345196
F4	C23	1.360595
F5	C27	1.336062
F6	C28	1.333057
F7	C32	1.329831
F8	C32	1.319374
F9	C32	1.329420
O10	C16	1.370129
O10	C18	1.346177
O11	C23	1.388860
O11	C32	1.348336
O12	C25	1.213885
O13	C26	1.215035
N14	C17	1.396084
N14	C25	1.347958
N14	H37	1.016237
N15	C25	1.403313
N15	H38	1.012357
N15	C26	1.361340
C16	C20	1.383137
C16	C19	1.391001
C17	C21	1.395231
C17	C22	1.392322
C18	C23	1.530916
C19	C21	1.379280
C20	H33	1.080505
C20	C22	1.387580
C21	H34	1.082857
C22	H35	1.076756
C23	H36	1.093678
C24	C28	1.389328
C24	C26	1.491089
C24	C27	1.388490
C27	C29	1.378628
C28	C30	1.378171
C29	C31	1.386541
C29	H39	1.081667
C30	C31	1.387093
C30	H40	1.081600
C31	H41	1.081415

Solvation input


CPCM Dielectric	-0.03492215Eh
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	-2322.91661561	Eh
Nuclear Repulsion	3382.17240787	Eh
Electronic Energy	-5705.08902348	Eh
One Electron Energy	-9932.22299835	Eh
Two Electron Energy	4227.13397487	Eh
Potential Energy	-4638.58293020	Eh
Kinetic Energy	2315.66631459	Eh
Virial Ratio	2.00313098
Dispersion correction	-0.018867074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.94306	47.82950	-3.11356
y	7.08442	-6.72170	0.36272
z	-3.28887	2.50544	-0.78343
μ [Debye]			8.21263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91661561	Eh
Final Single Point Energy	-2322.93548268
CPCM Dielectric	-0.03492215	Eh
Nuclear Repulsion	3382.17240787	Eh
Dispersion correction	-0.018867074	Eh

Report data

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