Novaluron_CONF146_octanol

Title:	Novaluron_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343496
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_CONF146_octanol
Cl	2.359734	1.928630	-2.641152
F	4.605262	1.054639	1.774869
F	5.694215	1.565676	-0.019314
F	4.271398	-0.364602	-1.409990
F	-5.579255	-1.860476	-1.487991
F	-6.390605	0.591389	2.397820
F	6.719590	-2.785784	0.726236
F	4.934023	-3.049029	-0.455028
F	4.778727	-2.667276	1.650099
O	3.581058	1.931437	-0.004796
O	5.526145	-1.046384	0.320154
O	-2.616362	1.596496	-1.881195
O	-3.820865	-0.491957	1.477436
N	-1.836378	0.690769	0.062321
N	-4.076771	0.523609	-0.546586
C	2.249961	1.583861	0.029898
C	-0.482926	1.022252	-0.008754
C	4.534564	1.070450	0.425235
C	1.544558	1.576777	-1.165687
C	1.577630	1.319392	1.212706
C	0.187204	1.301504	-1.197162
C	0.226858	1.033293	1.191418
C	4.365209	-0.380096	-0.052841
C	-5.944308	-0.605605	0.447089
C	-2.787671	0.982511	-0.848843
C	-4.511707	-0.198791	0.522486
C	-6.433220	-1.434508	-0.552359
C	-6.839559	-0.209566	1.430683
C	-7.748120	-1.846362	-0.598613
C	-8.164302	-0.589502	1.424459
C	-8.608031	-1.411917	0.398971
C	5.476904	-2.373560	0.555052
H	2.094558	1.351365	2.161803
H	-0.320847	1.290740	-2.147869
H	-0.283759	0.827441	2.124035
H	3.459137	-0.833980	0.357995
H	-2.148061	0.248048	0.921815
H	-4.758171	0.776928	-1.252220
H	-8.090090	-2.494844	-1.393900
H	-8.834007	-0.249472	2.202848
H	-9.643845	-1.721886	0.378512

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	1.722007
F2	C18	1.351577
F3	C18	1.337035
F4	C23	1.360476
F5	C27	1.336455
F6	C28	1.333583
F7	C32	1.320417
F8	C32	1.330879
F9	C32	1.331483
O10	C16	1.376166
O10	C18	1.354769
O11	C32	1.348702
O11	C23	1.389546
O12	C25	1.213291
O13	C26	1.214553
N14	C17	1.395265
N14	H37	1.015814
N14	C25	1.349182
N15	C25	1.401331
N15	H38	1.013112
N15	C26	1.361597
C16	C20	1.386004
C16	C19	1.388188
C17	C22	1.394392
C17	C21	1.392612
C18	C23	1.536659
C19	C21	1.385343
C20	H33	1.081213
C20	C22	1.380902
C21	H34	1.077996
C22	H35	1.082995
C23	H36	1.093510
C24	C28	1.387724
C24	C27	1.387448
C24	C26	1.491150
C27	C29	1.378668
C28	C30	1.378163
C29	C31	1.386854
C29	H39	1.081644
C30	C31	1.387403
C30	H40	1.081672
C31	H41	1.081393

Solvation input


CPCM Dielectric	-0.03713929Eh
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	-2322.91525794	Eh
Nuclear Repulsion	3440.10455535	Eh
Electronic Energy	-5763.01981329	Eh
One Electron Energy	-10047.24988218	Eh
Two Electron Energy	4284.23006890	Eh
Potential Energy	-4638.57558690	Eh
Kinetic Energy	2315.66032896	Eh
Virial Ratio	2.00313298
Dispersion correction	-0.019825791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.55705	43.25574	-4.30131
y	3.64701	-4.85249	-1.20548
z	3.74364	-2.58187	1.16177
μ [Debye]			11.73203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91525794	Eh
Final Single Point Energy	-2322.93508373
CPCM Dielectric	-0.03713929	Eh
Nuclear Repulsion	3440.10455535	Eh
Dispersion correction	-0.019825791	Eh

Report data

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