Novaluron_CONF18_water

Title:	Novaluron_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343449
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_water
Cl	2.542643	-1.550551	1.295173
F	3.609945	2.000160	0.020086
F	4.125244	1.829519	-2.066600
F	6.308021	1.927822	-0.521941
F	-6.814188	0.226848	-2.297775
F	-6.078289	0.349185	2.303188
F	6.126724	-0.972826	2.395488
F	7.571688	-0.581419	0.846192
F	5.920171	-1.892470	0.464187
O	3.407918	0.014384	-0.985458
O	5.517492	0.278122	0.762694
O	-2.475411	-2.045954	0.711416
O	-4.425756	1.253025	-0.844312
N	-2.106084	-0.034837	-0.302126
N	-4.255438	-0.757763	0.217849
C	2.041439	0.049943	-0.812455
C	-0.715757	-0.062328	-0.438489
C	4.124543	1.160581	-0.894524
C	1.498454	-0.690815	0.226312
C	1.199205	0.747183	-1.661398
C	0.128573	-0.759180	0.420573
C	-0.167693	0.693457	-1.472859
C	5.564059	0.790528	-0.531817
C	-6.405113	0.278455	-0.003468
C	-2.876188	-1.003207	0.231170
C	-4.937281	0.320561	-0.254512
C	-7.305806	0.275763	-1.058001
C	-6.933507	0.316909	1.277450
C	-8.670334	0.294924	-0.866717
C	-8.290134	0.345761	1.521376
C	-9.151707	0.332216	0.434390
C	6.280628	-0.781118	1.098792
H	1.596083	1.318755	-2.488856
H	-0.254443	-1.326861	1.253449
H	-0.816798	1.239080	-2.145664
H	5.978834	0.099508	-1.271069
H	-2.587329	0.734543	-0.758134
H	-4.795364	-1.502440	0.642813
H	-9.341443	0.280391	-1.714499
H	-8.663297	0.382565	2.535562
H	-10.219195	0.351900	0.603670

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	1.723932
F2	C18	1.343955
F3	C18	1.349534
F4	C23	1.359049
F5	C27	1.334586
F6	C28	1.335881
F7	C32	1.319795
F8	C32	1.330610
F9	C32	1.329570
O10	C16	1.377846
O10	C18	1.354839
O11	C23	1.393014
O11	C32	1.348083
O12	C25	1.215969
O13	C26	1.216146
N14	C17	1.397269
N14	C25	1.347296
N14	H37	1.015621
N15	C25	1.400982
N15	H38	1.013241
N15	C26	1.360448
C16	C19	1.386576
C16	C20	1.384271
C17	C21	1.391576
C17	C22	1.393379
C18	C23	1.529935
C19	C21	1.385274
C20	H33	1.081154
C20	C22	1.380885
C21	H34	1.078260
C22	H35	1.082455
C23	H36	1.093636
C24	C28	1.386157
C24	C27	1.386829
C24	C26	1.489741
C27	C29	1.378003
C28	C30	1.378684
C29	H39	1.081357
C29	C31	1.387800
C30	C31	1.387094
C30	H40	1.081286
C31	H41	1.081006

Solvation input


CPCM Dielectric	-0.04253905Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2322.90603410	Eh
Nuclear Repulsion	3433.60408992	Eh
Electronic Energy	-5756.51012402	Eh
One Electron Energy	-10035.23327076	Eh
Two Electron Energy	4278.72314674	Eh
Potential Energy	-4638.57522051	Eh
Kinetic Energy	2315.66918641	Eh
Virial Ratio	2.00312516
Dispersion correction	-0.019917848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.97339	46.38554	-3.58785
y	0.87951	-0.73542	0.14409
z	-5.92735	5.05412	-0.87323
μ [Debye]			9.39295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.9060341	Eh
Final Single Point Energy	-2322.92595195
CPCM Dielectric	-0.04253905	Eh
Nuclear Repulsion	3433.60408992	Eh
Dispersion correction	-0.019917848	Eh

Report data

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