Novaluron_CONF113_gas

Title:	Novaluron_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343538
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_CONF113_gas
Cl	2.607807	-1.152537	2.330400
F	5.923299	1.217290	1.159861
F	4.859886	2.709439	0.010214
F	5.810437	0.696457	-1.479228
F	-5.270015	-2.547613	-1.258672
F	-6.251879	1.541136	0.767595
F	4.203322	-2.881679	-0.265916
F	4.873081	-1.969779	-2.095722
F	2.907958	-1.548491	-1.352081
O	3.795321	1.328659	1.398630
O	4.665768	-0.782056	-0.222623
O	-2.178721	2.346702	-1.235461
O	-3.600318	-1.030408	0.668732
N	-1.558929	0.614784	0.130589
N	-3.733814	0.818466	-0.655110
C	2.492995	1.188267	0.995666
C	-0.210134	0.870072	0.367773
C	4.795204	1.446665	0.493460
C	1.804833	0.054897	1.413173
C	1.814763	2.159226	0.276921
C	0.468922	-0.099505	1.104059
C	0.476529	2.007967	-0.051241
C	4.699302	0.508732	-0.723635
C	-5.709429	-0.495138	-0.236948
C	-2.420500	1.339775	-0.617828
C	-4.248160	-0.273090	-0.019574
C	-6.165783	-1.680402	-0.799298
C	-6.667528	0.401572	0.212124
C	-7.509548	-1.968297	-0.919897
C	-8.021215	0.151384	0.119111
C	-8.430313	-1.043889	-0.450363
C	4.169010	-1.779793	-0.984353
H	2.325245	3.064620	-0.021769
H	-0.045853	-0.989628	1.442834
H	-0.020527	2.781161	-0.612969
H	3.822593	0.746867	-1.335155
H	-1.948169	-0.218186	0.562879
H	-4.351360	1.373921	-1.228113
H	-7.823901	-2.899195	-1.370227
H	-8.733171	0.873757	0.492489
H	-9.486642	-1.259272	-0.530533

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	1.715800
F2	C18	1.330151
F3	C18	1.353628
F4	C23	1.356754
F5	C27	1.328714
F6	C28	1.334136
F7	C32	1.315858
F8	C32	1.329267
F9	C32	1.333783
O10	C18	1.353892
O10	C16	1.370454
O11	C23	1.385017
O11	C32	1.349993
O12	C25	1.205749
O13	C26	1.211196
N14	C17	1.393082
N14	C25	1.352052
N14	H37	1.015983
N15	C25	1.413487
N15	H38	1.009072
N15	C26	1.363801
C16	C20	1.385408
C16	C19	1.390110
C17	C22	1.393515
C17	C21	1.394028
C18	C23	1.539557
C19	C21	1.379873
C20	H33	1.081455
C20	C22	1.386160
C21	H34	1.082627
C22	H35	1.077233
C23	H36	1.095118
C24	C26	1.493942
C24	C27	1.389009
C24	C28	1.386978
C27	C29	1.379541
C28	C30	1.379751
C29	C31	1.386651
C29	H39	1.080827
C30	H40	1.080794
C30	C31	1.385763
C31	H41	1.081040

Total SCF energy

	Value	Units
Total Energy	-2322.89107981	Eh
Nuclear Repulsion	3531.16329681	Eh
Electronic Energy	-5854.05437662	Eh
One Electron Energy	-10229.33882553	Eh
Two Electron Energy	4375.28444891	Eh
Potential Energy	-4638.63628984	Eh
Kinetic Energy	2315.74521003	Eh
Virial Ratio	2.00308578
Dispersion correction	-0.021249025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.92382	40.44204	-3.48178
y	7.41707	-7.59634	-0.17928
z	-1.37981	0.81780	-0.56200
μ [Debye]			8.97611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89107981	Eh
Final Single Point Energy	-2322.91232883
Nuclear Repulsion	3531.16329681	Eh
Dispersion correction	-0.021249025	Eh

Report data

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