Novaluron_CONF18_octanol

Title:	Novaluron_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343492
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_CONF18_octanol
Cl	2.555036	-1.709364	1.186935
F	3.642569	2.028674	-0.030139
F	4.111382	1.782792	-2.121760
F	6.327177	1.907041	-0.630241
F	-6.748387	0.220720	-2.314727
F	-6.176765	0.340391	2.314878
F	6.275635	-0.872443	2.366980
F	7.611710	-0.591355	0.701263
F	5.917654	-1.890893	0.508483
O	3.398118	0.015133	-0.965264
O	5.566208	0.296113	0.713357
O	-2.488825	-1.993227	0.909119
O	-4.415504	1.234113	-0.811597
N	-2.109026	-0.049753	-0.227309
N	-4.262498	-0.735575	0.324089
C	2.036242	0.052517	-0.779413
C	-0.721080	-0.073443	-0.370704
C	4.126748	1.152773	-0.926520
C	1.500658	-0.764220	0.204599
C	1.183904	0.816269	-1.559552
C	0.132976	-0.844015	0.413458
C	-0.179617	0.757693	-1.351385
C	5.573020	0.776805	-0.590486
C	-6.415160	0.273594	-0.005210
C	-2.882237	-0.983262	0.363536
C	-4.938353	0.318967	-0.207506
C	-7.278817	0.272040	-1.091656
C	-6.990778	0.313943	1.256075
C	-8.649392	0.295050	-0.948326
C	-8.355352	0.347466	1.450965
C	-9.177410	0.335881	0.334200
C	6.337929	-0.753561	1.053983
H	1.566321	1.447809	-2.349460
H	-0.240690	-1.485125	1.195304
H	-0.832478	1.358990	-1.971708
H	5.958629	0.065131	-1.326414
H	-2.594372	0.710514	-0.695033
H	-4.805548	-1.472142	0.758307
H	-9.289889	0.280819	-1.819709
H	-8.764099	0.386850	2.451600
H	-10.250586	0.359324	0.465082

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	1.723367
F2	C18	1.343552
F3	C18	1.351206
F4	C23	1.359326
F5	C27	1.334126
F6	C28	1.335807
F7	C32	1.319839
F8	C32	1.331631
F9	C32	1.329558
O10	C16	1.375007
O10	C18	1.351528
O11	C23	1.389647
O11	C32	1.346624
O12	C25	1.213451
O13	C26	1.214821
N14	C17	1.395535
N14	C25	1.348478
N14	H37	1.016038
N15	C25	1.402863
N15	H38	1.012906
N15	C26	1.360673
C16	C19	1.386430
C16	C20	1.385068
C17	C21	1.392158
C17	C22	1.394885
C18	C23	1.531657
C19	C21	1.385837
C20	H33	1.081222
C20	C22	1.380563
C21	H34	1.077929
C22	H35	1.082860
C23	H36	1.093967
C24	C28	1.387013
C24	C27	1.387902
C24	C26	1.491288
C27	C29	1.378241
C28	C30	1.378829
C29	H39	1.081549
C29	C31	1.387567
C30	C31	1.386751
C30	H40	1.081617
C31	H41	1.081382

Solvation input


CPCM Dielectric	-0.03518359Eh
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	-2322.91737634	Eh
Nuclear Repulsion	3426.81611313	Eh
Electronic Energy	-5749.73348946	Eh
One Electron Energy	-10021.53556718	Eh
Two Electron Energy	4271.80207772	Eh
Potential Energy	-4638.59114861	Eh
Kinetic Energy	2315.67377227	Eh
Virial Ratio	2.00312808
Dispersion correction	-0.019775888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.30597	46.72896	-3.57701
y	1.12630	-1.01955	0.10675
z	-5.41011	4.55004	-0.86007
μ [Debye]			9.35510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91737634	Eh
Final Single Point Energy	-2322.93715222
CPCM Dielectric	-0.03518359	Eh
Nuclear Repulsion	3426.81611313	Eh
Dispersion correction	-0.019775888	Eh

Report data

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