Novaluron_CONF147_octanol

Title:	Novaluron_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343495
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_CONF147_octanol
Cl	2.458505	3.154962	-0.998637
F	4.516429	-0.249305	2.085074
F	5.716643	1.181841	1.003167
F	4.347257	0.559356	-1.315416
F	-5.334821	-2.912555	-0.241009
F	-6.612828	1.513278	0.505003
F	6.621749	-2.813679	-0.865315
F	5.130569	-2.107934	-2.247439
F	4.531929	-3.109737	-0.448973
O	3.611040	1.575230	1.162945
O	5.472378	-1.095816	-0.292046
O	-2.407072	1.876395	-1.431653
O	-3.880777	-0.859760	1.296559
N	-1.822783	0.655375	0.408777
N	-3.970172	0.563960	-0.481481
C	2.270843	1.322389	0.968378
C	-0.465796	0.942342	0.546332
C	4.521905	0.581692	1.019396
C	1.601211	2.020338	-0.026924
C	1.553529	0.459064	1.781929
C	0.242973	1.843330	-0.245232
C	0.204586	0.266320	1.567541
C	4.351140	-0.276873	-0.242846
C	-5.927051	-0.686037	0.134629
C	-2.671279	1.091650	-0.544820
C	-4.497299	-0.342600	0.386396
C	-6.299149	-1.997398	-0.128111
C	-6.946372	0.249850	0.227707
C	-7.613500	-2.374466	-0.300608
C	-8.275887	-0.079108	0.069105
C	-8.597204	-1.401477	-0.196812
C	5.424884	-2.265987	-0.960407
H	2.036011	-0.062693	2.596542
H	-0.237096	2.406630	-1.028535
H	-0.336539	-0.418405	2.208469
H	3.411686	-0.836014	-0.228040
H	-2.200612	-0.015976	1.071947
H	-4.562689	0.892580	-1.234202
H	-7.862586	-3.405581	-0.512050
H	-9.041242	0.680175	0.157738
H	-9.634225	-1.680338	-0.324084

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	1.722368
F2	C18	1.351390
F3	C18	1.337102
F4	C23	1.360037
F5	C27	1.334236
F6	C28	1.335812
F7	C32	1.319657
F8	C32	1.329682
F9	C32	1.330732
O10	C18	1.355507
O10	C16	1.377648
O11	C23	1.389339
O11	C32	1.348430
O12	C25	1.213302
O13	C26	1.214887
N14	H37	1.016495
N14	C17	1.393802
N14	C25	1.348936
N15	C25	1.403421
N15	H38	1.012747
N15	C26	1.361222
C16	C20	1.386266
C16	C19	1.387864
C17	C21	1.393092
C17	C22	1.396168
C18	C23	1.536082
C19	C21	1.387011
C20	C22	1.379406
C20	H33	1.081024
C21	H34	1.077653
C22	H35	1.082799
C23	H36	1.093358
C24	C27	1.388221
C24	C26	1.491820
C24	C28	1.386926
C27	C29	1.378207
C28	C30	1.378760
C29	H39	1.081642
C29	C31	1.387499
C30	C31	1.386584
C30	H40	1.081728
C31	H41	1.081376

Solvation input


CPCM Dielectric	-0.03599774Eh
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	-2322.91513056	Eh
Nuclear Repulsion	3441.34934098	Eh
Electronic Energy	-5764.26447154	Eh
One Electron Energy	-10049.72899394	Eh
Two Electron Energy	4285.46452240	Eh
Potential Energy	-4638.57358272	Eh
Kinetic Energy	2315.65845217	Eh
Virial Ratio	2.00313374
Dispersion correction	-0.019772917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.48362	43.08172	-4.40191
y	0.85694	-2.44840	-1.59146
z	5.30305	-4.94639	0.35667
μ [Debye]			11.93203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91513056	Eh
Final Single Point Energy	-2322.93490347
CPCM Dielectric	-0.03599774	Eh
Nuclear Repulsion	3441.34934098	Eh
Dispersion correction	-0.019772917	Eh

Report data

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