Novaluron_CONF43_octanol

Title:	Novaluron_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343475
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_CONF43_octanol
Cl	2.277251	2.709915	-0.076406
F	3.844323	-1.486450	1.370064
F	3.682535	0.597622	1.881045
F	6.238364	-0.323542	1.750236
F	-6.359788	-2.026712	1.703922
F	-6.718759	1.189838	-1.671782
F	8.102752	-0.745321	-0.489956
F	6.891639	0.472759	-1.770221
F	6.983401	-1.653732	-2.085702
O	3.365412	-0.014227	-0.240413
O	5.886392	-0.947069	-0.379641
O	-2.747014	2.337189	0.223242
O	-4.372560	-1.422873	-0.263899
N	-2.191474	0.143863	-0.097090
N	-4.408558	0.823054	0.102172
C	1.988715	0.034493	-0.163194
C	-0.798299	0.182963	-0.117364
C	4.058346	-0.240482	0.898086
C	1.345076	1.260608	-0.096513
C	1.230909	-1.122611	-0.221327
C	-0.038267	1.350449	-0.077294
C	-0.146976	-1.050038	-0.199225
C	5.547584	-0.035749	0.613381
C	-6.479739	-0.407425	0.020962
C	-3.048824	1.171031	0.077050
C	-4.991461	-0.395415	-0.067302
C	-7.115162	-1.281998	0.895499
C	-7.296965	0.359472	-0.799226
C	-8.487002	-1.386192	0.974687
C	-8.673182	0.278147	-0.766628
C	-9.258796	-0.600554	0.131268
C	6.957040	-0.709308	-1.164511
H	1.715276	-2.086126	-0.304028
H	-0.499922	2.323009	-0.032193
H	-0.723669	-1.965759	-0.244707
H	5.741915	1.003513	0.334447
H	-2.612122	-0.776910	-0.190087
H	-5.009437	1.612747	0.303775
H	-8.941850	-2.068252	1.680095
H	-9.271228	0.884506	-1.433298
H	-10.336664	-0.676064	0.174015

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	1.723324
F2	C18	1.349446
F3	C18	1.345311
F4	C23	1.361044
F5	C27	1.333693
F6	C28	1.336108
F7	C32	1.330029
F8	C32	1.329829
F9	C32	1.319555
O10	C16	1.379721
O10	C18	1.351861
O11	C23	1.389744
O11	C32	1.348643
O12	C25	1.213419
O13	C26	1.215466
N14	C17	1.393871
N14	C25	1.349240
N14	H37	1.016571
N15	C25	1.403779
N15	H38	1.012578
N15	C26	1.361310
C16	C19	1.386389
C16	C20	1.384391
C17	C21	1.393656
C17	C22	1.396859
C18	C23	1.529968
C19	C21	1.386391
C20	C22	1.379972
C20	H33	1.081578
C21	H34	1.077512
C22	H35	1.083138
C23	H36	1.093451
C24	C26	1.490941
C24	C27	1.390487
C24	C28	1.388776
C27	C29	1.378068
C28	C30	1.379003
C29	H39	1.081523
C29	C31	1.387173
C30	H40	1.081563
C30	C31	1.386101
C31	H41	1.081355

Solvation input


CPCM Dielectric	-0.03384060Eh
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	-2322.91887458	Eh
Nuclear Repulsion	3383.40582623	Eh
Electronic Energy	-5706.32470081	Eh
One Electron Energy	-9934.53315301	Eh
Two Electron Energy	4228.20845220	Eh
Potential Energy	-4638.58184389	Eh
Kinetic Energy	2315.66296931	Eh
Virial Ratio	2.00313340
Dispersion correction	-0.018936560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.14763	48.31894	-3.82869
y	-1.59014	1.26156	-0.32858
z	-0.27436	0.05280	-0.22156
μ [Debye]			9.78375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91887458	Eh
Final Single Point Energy	-2322.93781114
CPCM Dielectric	-0.0338406	Eh
Nuclear Repulsion	3383.40582623	Eh
Dispersion correction	-0.018936560	Eh

Report data

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