Novaluron_CONF34_octanol

Title:	Novaluron_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343482
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_CONF34_octanol
Cl	1.920157	-0.497873	2.688111
F	3.585836	1.692013	0.985707
F	3.952160	1.417615	-1.117286
F	5.628772	-0.050643	1.593171
F	-6.450772	1.782405	-1.469429
F	-6.711195	-1.658260	1.685961
F	8.085388	-0.679044	-0.003749
F	7.642842	0.808584	-1.480351
F	7.372935	-1.276772	-1.943223
O	3.350642	-0.347019	0.114672
O	5.960960	-0.365960	-0.606487
O	-2.685427	-0.423557	-2.428488
O	-4.464198	0.066930	1.270542
N	-2.200558	-0.169412	-0.209239
N	-4.397152	-0.214581	-0.987367
C	1.977309	-0.271917	-0.000261
C	-0.805857	-0.214599	-0.213792
C	4.051055	0.806920	0.082522
C	1.185690	-0.342551	1.138507
C	1.369991	-0.185197	-1.237987
C	-0.191767	-0.320435	1.035366
C	-0.009654	-0.153467	-1.356975
C	5.529317	0.529167	0.367234
C	-6.520221	0.058701	0.111759
C	-3.025358	-0.276757	-1.272695
C	-5.033376	-0.022514	0.200704
C	-7.182736	0.976216	-0.693923
C	-7.313315	-0.750834	0.917181
C	-8.555943	1.100994	-0.708091
C	-8.689158	-0.672338	0.927137
C	-9.301802	0.266107	0.109873
C	7.253277	-0.367950	-0.993985
H	1.974825	-0.158685	-2.134285
H	-0.794012	-0.382922	1.933385
H	-0.439907	-0.075364	-2.340762
H	6.092820	1.466337	0.373565
H	-2.646367	-0.097006	0.700861
H	-4.967365	-0.340136	-1.814194
H	-9.030025	1.838335	-1.341839
H	-9.267774	-1.330987	1.560849
H	-10.380243	0.347357	0.110512

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	1.721871
F2	C18	1.347428
F3	C18	1.349914
F4	C23	1.359777
F5	C27	1.336833
F6	C28	1.333039
F7	C32	1.330322
F8	C32	1.331370
F9	C32	1.319594
O10	C16	1.380179
O10	C18	1.350254
O11	C32	1.349163
O11	C23	1.391295
O12	C25	1.213656
O13	C26	1.215120
N14	H37	1.016007
N14	C25	1.350095
N14	C17	1.395440
N15	C25	1.402532
N15	H38	1.012200
N15	C26	1.361317
C16	C19	1.388684
C16	C20	1.381420
C17	C21	1.395960
C17	C22	1.394469
C18	C23	1.530838
C19	C21	1.381490
C20	H33	1.081609
C20	C22	1.385130
C21	H34	1.083071
C22	H35	1.076594
C23	H36	1.093555
C24	C26	1.491716
C24	C27	1.389202
C24	C28	1.390342
C27	C29	1.378937
C28	C30	1.378116
C29	C31	1.386509
C29	H39	1.081694
C30	H40	1.081761
C30	C31	1.387059
C31	H41	1.081498

Solvation input


CPCM Dielectric	-0.03503389Eh
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	-2322.91886697	Eh
Nuclear Repulsion	3378.52983329	Eh
Electronic Energy	-5701.44870025	Eh
One Electron Energy	-9925.02793069	Eh
Two Electron Energy	4223.57923043	Eh
Potential Energy	-4638.56247636	Eh
Kinetic Energy	2315.64360940	Eh
Virial Ratio	2.00314179
Dispersion correction	-0.018919143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.62887	48.19855	-3.43032
y	-0.04657	0.72057	0.67400
z	-4.78924	4.36379	-0.42545
μ [Debye]			8.95146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91886697	Eh
Final Single Point Energy	-2322.93778611
CPCM Dielectric	-0.03503389	Eh
Nuclear Repulsion	3378.52983329	Eh
Dispersion correction	-0.018919143	Eh

Report data

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