Novaluron_CONF17_octanol

Title:	Novaluron_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343493
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_CONF17_octanol
Cl	2.565685	-2.040913	-0.707488
F	3.662402	1.689011	1.098424
F	4.247716	2.749529	-0.687994
F	6.411633	1.798210	0.483043
F	-6.507264	-1.351616	-1.597228
F	-6.406458	1.780897	1.865645
F	5.912476	-1.942825	-0.546869
F	6.000624	-2.094508	1.597284
F	7.509383	-0.993016	0.520635
O	3.380493	0.710016	-0.892738
O	5.437914	-0.203752	0.760389
O	-2.411262	-2.139352	0.141362
O	-4.425097	1.449190	-0.206685
N	-2.097956	0.094957	-0.220178
N	-4.216553	-0.793522	0.132698
C	2.030778	0.596235	-0.671212
C	-0.713575	0.186220	-0.357315
C	4.158043	1.520523	-0.137925
C	1.506182	-0.685143	-0.597701
C	1.172643	1.680409	-0.585533
C	0.145332	-0.905193	-0.454558
C	-0.182074	1.475567	-0.420099
C	5.557623	0.899000	-0.076514
C	-6.401999	0.211400	0.135523
C	-2.834676	-1.008485	0.017793
C	-4.925627	0.360466	-0.002169
C	-7.152918	-0.614984	-0.688928
C	-7.102332	0.983783	1.053942
C	-8.528369	-0.684232	-0.622106
C	-8.474759	0.936494	1.169818
C	-9.180344	0.098708	0.318160
C	6.212429	-1.289685	0.572101
H	1.544349	2.693727	-0.656478
H	-0.220460	-1.918106	-0.420152
H	-0.837726	2.334062	-0.344760
H	5.912717	0.655338	-1.082090
H	-2.608631	0.972689	-0.268539
H	-4.727226	-1.639477	0.352985
H	-9.075860	-1.331047	-1.294367
H	-8.980960	1.542913	1.908712
H	-10.258655	0.056515	0.388514

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	1.724155
F2	C18	1.342612
F3	C18	1.349471
F4	C23	1.360520
F5	C27	1.335854
F6	C28	1.333602
F7	C32	1.329909
F8	C32	1.320455
F9	C32	1.331447
O10	C18	1.353236
O10	C16	1.372498
O11	C32	1.347062
O11	C23	1.389532
O12	C25	1.213841
O13	C26	1.215597
N14	C17	1.394147
N14	C25	1.347951
N14	H37	1.016632
N15	C25	1.403209
N15	H38	1.012400
N15	C26	1.361126
C16	C19	1.386555
C16	C20	1.385341
C17	C21	1.392250
C17	C22	1.396012
C18	C23	1.532608
C19	C21	1.385938
C20	C22	1.380068
C20	H33	1.081671
C21	H34	1.077488
C22	H35	1.082852
C23	H36	1.093913
C24	C28	1.389437
C24	C26	1.490253
C24	C27	1.387988
C27	C29	1.378813
C28	C30	1.378122
C29	C31	1.386422
C29	H39	1.081689
C30	C31	1.387464
C30	H40	1.081641
C31	H41	1.081427

Solvation input


CPCM Dielectric	-0.03474054Eh
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	-2322.91666277	Eh
Nuclear Repulsion	3427.01777168	Eh
Electronic Energy	-5749.93443445	Eh
One Electron Energy	-10021.90512958	Eh
Two Electron Energy	4271.97069513	Eh
Potential Energy	-4638.58262587	Eh
Kinetic Energy	2315.66596310	Eh
Virial Ratio	2.00313115
Dispersion correction	-0.019683156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.20132	46.55430	-3.64702
y	4.37307	-3.79975	0.57332
z	-2.91223	2.43450	-0.47772
μ [Debye]			9.46206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91666277	Eh
Final Single Point Energy	-2322.93634592
CPCM Dielectric	-0.03474054	Eh
Nuclear Repulsion	3427.01777168	Eh
Dispersion correction	-0.019683156	Eh

Report data

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