Novaluron_CONF27_octanol

Title:	Novaluron_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343487
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_CONF27_octanol
Cl	1.797926	-2.713691	0.614613
F	4.412035	1.655156	0.644605
F	3.647309	0.829402	-1.199190
F	5.105755	-1.424574	-0.878833
F	-6.936901	-1.280256	1.878952
F	-6.336912	1.009810	-2.143317
F	8.056317	-0.903673	-0.909049
F	7.975665	0.556410	0.657089
F	8.243423	1.188354	-1.383085
O	3.228637	-0.229511	0.723072
O	6.305030	0.471628	-0.813060
O	-2.780494	2.450412	0.357980
O	-4.550633	-1.284757	0.152390
N	-2.297023	0.217384	0.346698
N	-4.484915	0.993225	0.182664
C	1.875845	-0.019411	0.607645
C	-0.904940	0.216317	0.443118
C	4.118422	0.497611	0.014075
C	1.073184	-1.152135	0.565883
C	1.277128	1.226928	0.579304
C	-0.300534	-1.039716	0.494582
C	-0.100113	1.353451	0.488943
C	5.399299	-0.328657	-0.127868
C	-6.588859	-0.116440	-0.113207
C	-3.117965	1.285981	0.303779
C	-5.112719	-0.210289	0.080965
C	-7.459347	-0.690039	0.803107
C	-7.156291	0.484176	-1.227710
C	-8.828704	-0.648943	0.651819
C	-8.518924	0.537580	-1.430938
C	-9.348485	-0.029152	-0.475087
C	7.627723	0.318019	-0.605168
H	1.867562	2.130893	0.636965
H	-0.905773	-1.937376	0.467408
H	-0.520808	2.343964	0.458970
H	5.759498	-0.654364	0.851823
H	-2.744338	-0.694382	0.315589
H	-5.060860	1.826320	0.168910
H	-9.473689	-1.091100	1.399085
H	-8.920628	1.008552	-2.317823
H	-10.420378	0.009152	-0.612629

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	1.722232
F2	C18	1.350440
F3	C18	1.343147
F4	C23	1.360570
F5	C27	1.333697
F6	C28	1.336417
F7	C32	1.329875
F8	C32	1.330859
F9	C32	1.319744
O10	C16	1.373867
O10	C18	1.350222
O11	C23	1.389350
O11	C32	1.347713
O12	C25	1.213558
O13	C26	1.214711
N14	C17	1.395419
N14	C25	1.348216
N14	H37	1.016059
N15	H38	1.012891
N15	C25	1.403185
N15	C26	1.361222
C16	C19	1.388911
C16	C20	1.382977
C17	C21	1.394838
C17	C22	1.393887
C18	C23	1.530854
C19	C21	1.380153
C20	C22	1.385989
C20	H33	1.081245
C21	H34	1.082980
C22	H35	1.076568
C23	H36	1.093445
C24	C26	1.491811
C24	C27	1.387947
C24	C28	1.387384
C27	C29	1.378302
C28	C30	1.378739
C29	H39	1.081626
C29	C31	1.387166
C30	H40	1.081548
C30	C31	1.386726
C31	H41	1.081360

Solvation input


CPCM Dielectric	-0.03430149Eh
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	-2322.91712538	Eh
Nuclear Repulsion	3356.06416293	Eh
Electronic Energy	-5678.98128831	Eh
One Electron Energy	-9879.70085881	Eh
Two Electron Energy	4200.71957051	Eh
Potential Energy	-4638.58686160	Eh
Kinetic Energy	2315.66973622	Eh
Virial Ratio	2.00312972
Dispersion correction	-0.018821841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.34835	49.89370	-3.45465
y	4.91754	-4.69099	0.22656
z	3.54935	-3.09600	0.45335
μ [Debye]			8.87501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91712538	Eh
Final Single Point Energy	-2322.93594722
CPCM Dielectric	-0.03430149	Eh
Nuclear Repulsion	3356.06416293	Eh
Dispersion correction	-0.018821841	Eh

Report data

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