Novaluron_CONF41_gas

Title:	Novaluron_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343519
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_CONF41_gas
Cl	2.040240	-1.862430	1.523513
F	4.113868	0.494163	-2.053069
F	3.455238	-1.444315	-1.384195
F	6.136130	-1.284832	-1.465001
F	-6.482626	-0.149838	-2.237693
F	-6.552450	-0.157728	2.433730
F	6.565129	0.124239	1.976640
F	7.435886	1.797886	0.935731
F	8.070670	-0.212726	0.491002
O	3.380083	0.277459	0.039207
O	6.076025	0.540616	-0.153047
O	-2.756079	2.297824	-1.225522
O	-4.343825	-1.013489	0.682341
N	-2.170038	0.398291	-0.086326
N	-4.396687	0.965106	-0.446920
C	2.008975	0.330820	-0.041465
C	-0.776362	0.446538	-0.105568
C	4.053898	-0.311804	-0.978691
C	1.254446	-0.619031	0.632371
C	1.363497	1.337888	-0.733046
C	-0.123903	-0.561005	0.605311
C	-0.019724	1.408192	-0.773320
C	5.456270	-0.657287	-0.473334
C	-6.460260	-0.137927	0.099376
C	-3.033289	1.287554	-0.628159
C	-4.965756	-0.125218	0.144027
C	-7.168800	-0.175528	-1.093436
C	-7.199810	-0.195063	1.274452
C	-8.545680	-0.250688	-1.138871
C	-8.578277	-0.258208	1.275578
C	-9.241875	-0.288037	0.058791
C	7.028054	0.552615	0.802231
H	1.947973	2.091964	-1.242302
H	-0.692491	-1.311834	1.139132
H	-0.493252	2.204775	-1.321974
H	5.373138	-1.336486	0.381350
H	-2.593114	-0.391789	0.390314
H	-5.005751	1.663412	-0.846328
H	-9.055280	-0.285270	-2.091415
H	-9.116128	-0.285282	2.212827
H	-10.321429	-0.343387	0.044006

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	1.719781
F2	C18	1.344421
F3	C18	1.343655
F4	C23	1.356254
F5	C27	1.334473
F6	C28	1.328305
F7	C32	1.333057
F8	C32	1.317137
F9	C32	1.330285
O10	C16	1.374515
O10	C18	1.355498
O11	C32	1.348725
O11	C23	1.386236
O12	C25	1.205957
O13	C26	1.210622
N14	C17	1.394644
N14	C25	1.352617
N14	H37	1.015089
N15	C26	1.364501
N15	C25	1.412683
N15	H38	1.009018
C16	C20	1.381706
C16	C19	1.387655
C17	C22	1.393977
C17	C21	1.395061
C18	C23	1.530161
C19	C21	1.379835
C20	H33	1.081473
C20	C22	1.385592
C21	H34	1.082590
C22	H35	1.076938
C23	H36	1.094855
C24	C26	1.495225
C24	C27	1.387892
C24	C28	1.389605
C27	C29	1.379678
C28	C30	1.379913
C29	H39	1.080846
C29	C31	1.385813
C30	H40	1.080950
C30	C31	1.386298
C31	H41	1.081073

Total SCF energy

	Value	Units
Total Energy	-2322.89577757	Eh
Nuclear Repulsion	3389.54022705	Eh
Electronic Energy	-5712.43600462	Eh
One Electron Energy	-9946.37466807	Eh
Two Electron Energy	4233.93866345	Eh
Potential Energy	-4638.62959801	Eh
Kinetic Energy	2315.73382044	Eh
Virial Ratio	2.00309274
Dispersion correction	-0.019120881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.91509	48.70066	-3.21443
y	5.18962	-5.24044	-0.05082
z	-2.10372	2.42316	0.31944
μ [Debye]			8.21168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89577757	Eh
Final Single Point Energy	-2322.91489846
Nuclear Repulsion	3389.54022705	Eh
Dispersion correction	-0.019120881	Eh

Report data

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