Novaluron_CONF148_water

Title:	Novaluron_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343453
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_CONF148_water
Cl	3.036119	1.427053	2.521783
F	5.865299	1.179689	0.398959
F	5.549331	1.776204	-1.644358
F	5.642998	-0.861426	-1.301180
F	-5.060539	-1.973420	-2.221192
F	-6.093284	0.841762	1.356583
F	3.609053	-2.873390	-0.354839
F	2.039769	-1.436851	-0.597653
F	2.681162	-1.995008	1.378252
O	3.961924	2.095770	-0.171580
O	4.001856	-0.760676	0.222595
O	-1.661701	-0.287125	2.082868
O	-3.675569	0.500070	-1.439532
N	-1.414101	0.701729	0.038024
N	-3.419162	-0.294029	0.680342
C	2.630687	1.736993	-0.118390
C	-0.064226	1.055116	0.055421
C	4.936776	1.238592	-0.573012
C	2.059205	1.421339	1.104810
C	1.836922	1.762231	-1.251363
C	0.720539	1.083488	1.206345
C	0.502085	1.417489	-1.167486
C	4.514114	-0.193039	-0.939141
C	-5.531498	-0.553404	-0.429303
C	-2.095327	0.040160	0.994967
C	-4.127350	-0.054871	-0.455870
C	-5.960810	-1.485547	-1.364294
C	-6.480813	-0.069470	0.459097
C	-7.262020	-1.935495	-1.418986
C	-7.797457	-0.477475	0.434096
C	-8.176201	-1.417822	-0.512251
C	3.092452	-1.757202	0.147167
H	2.267927	2.035152	-2.206025
H	0.313832	0.847227	2.175410
H	-0.103904	1.419890	-2.064683
H	3.818531	-0.207840	-1.781970
H	-1.902996	0.855324	-0.839211
H	-3.883941	-0.799786	1.425226
H	-7.554710	-2.673573	-2.153008
H	-8.510263	-0.067105	1.136258
H	-9.203113	-1.754092	-0.544587

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	1.721106
F2	C18	1.345493
F3	C18	1.346118
F4	C23	1.360953
F5	C27	1.335209
F6	C28	1.336414
F7	C32	1.328444
F8	C32	1.328730
F9	C32	1.319576
O10	C18	1.358763
O10	C16	1.379762
O11	C32	1.351210
O11	C23	1.390773
O12	C25	1.216008
O13	C26	1.216411
N14	C17	1.395474
N14	C25	1.348140
N14	H37	1.015948
N15	H38	1.013243
N15	C25	1.401146
N15	C26	1.360038
C16	C19	1.386523
C16	C20	1.383592
C17	C21	1.393301
C17	C22	1.395537
C18	C23	1.536965
C19	C21	1.384370
C20	H33	1.082419
C20	C22	1.381185
C21	H34	1.077180
C22	H35	1.082678
C23	H36	1.092893
C24	C27	1.388311
C24	C26	1.490259
C24	C28	1.387316
C27	C29	1.377894
C28	C30	1.378639
C29	C31	1.387761
C29	H39	1.081302
C30	C31	1.386821
C30	H40	1.081447
C31	H41	1.081051

Solvation input


CPCM Dielectric	-0.04558879Eh
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	-2322.90145572	Eh
Nuclear Repulsion	3605.14397315	Eh
Electronic Energy	-5928.04542887	Eh
One Electron Energy	-10377.73340757	Eh
Two Electron Energy	4449.68797870	Eh
Potential Energy	-4638.55989682	Eh
Kinetic Energy	2315.65844110	Eh
Virial Ratio	2.00312784
Dispersion correction	-0.022525263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.47859	36.06083	-4.41776
y	2.73668	-3.49852	-0.76184
z	-5.15556	3.51070	-1.64486
μ [Debye]			12.13760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90145572	Eh
Final Single Point Energy	-2322.92398098
CPCM Dielectric	-0.04558879	Eh
Nuclear Repulsion	3605.14397315	Eh
Dispersion correction	-0.022525263	Eh

Report data

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