Novaluron_CONF27_gas

Title:	Novaluron_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343530
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_CONF27_gas
Cl	1.829188	-2.577929	0.153876
F	4.150667	1.582014	-0.364467
F	3.656289	-0.248550	-1.387736
F	5.380727	-1.658382	0.179011
F	-6.715755	-1.566723	1.657488
F	-6.558707	1.437222	-1.910981
F	8.179367	-0.996678	-0.277768
F	7.887354	0.945830	0.576904
F	8.254537	0.748011	-1.535345
O	3.212183	-0.073586	0.792887
O	6.332502	0.133246	-0.795321
O	-2.807402	2.551493	0.454457
O	-4.493104	-1.167756	-0.172012
N	-2.289107	0.336770	0.169043
N	-4.490192	1.086470	0.149581
C	1.861182	0.080868	0.583181
C	-0.901365	0.327089	0.304870
C	4.062249	0.243643	-0.211194
C	1.086974	-1.037209	0.305502
C	1.248441	1.312877	0.712225
C	-0.282434	-0.916113	0.174213
C	-0.122136	1.451085	0.573032
C	5.440703	-0.304817	0.171641
C	-6.581770	-0.071253	-0.128135
C	-3.118121	1.400784	0.269497
C	-5.089868	-0.119706	-0.061850
C	-7.343248	-0.861737	0.723829
C	-7.267164	0.671366	-1.078554
C	-8.720104	-0.910703	0.651535
C	-8.641272	0.638321	-1.199515
C	-9.359294	-0.160192	-0.323384
C	7.647508	0.199458	-0.503192
H	1.845033	2.184447	0.942924
H	-0.869841	-1.801898	-0.032364
H	-0.569609	2.424683	0.678220
H	5.707380	0.039685	1.175757
H	-2.741218	-0.559318	0.014220
H	-5.075217	1.902863	0.245135
H	-9.275542	-1.527846	1.343609
H	-9.132327	1.220735	-1.966181
H	-10.437045	-0.196871	-0.399790

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	1.716884
F2	C18	1.350018
F3	C18	1.338398
F4	C23	1.354913
F5	C27	1.327581
F6	C28	1.334684
F7	C32	1.328319
F8	C32	1.334618
F9	C32	1.317093
O10	C16	1.375877
O10	C18	1.353302
O11	C32	1.348690
O11	C23	1.386442
O12	C25	1.206187
O13	C26	1.211062
N14	C17	1.394407
N14	C25	1.352583
N14	H37	1.015553
N15	H38	1.008902
N15	C25	1.412711
N15	C26	1.363516
C16	C19	1.388020
C16	C20	1.382009
C17	C22	1.393727
C17	C21	1.394883
C18	C23	1.532157
C19	C21	1.381007
C20	C22	1.384542
C20	H33	1.081101
C21	H34	1.082745
C22	H35	1.076657
C23	H36	1.094553
C24	C26	1.494160
C24	C27	1.389445
C24	C28	1.387279
C27	C29	1.379622
C28	C30	1.379817
C29	H39	1.080899
C29	C31	1.386469
C30	H40	1.080795
C30	C31	1.385924
C31	H41	1.081078

Total SCF energy

	Value	Units
Total Energy	-2322.89517673	Eh
Nuclear Repulsion	3367.35298277	Eh
Electronic Energy	-5690.24815950	Eh
One Electron Energy	-9902.21037148	Eh
Two Electron Energy	4211.96221199	Eh
Potential Energy	-4638.64438412	Eh
Kinetic Energy	2315.74920739	Eh
Virial Ratio	2.00308581
Dispersion correction	-0.018860798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.57212	50.51072	-3.06141
y	6.71480	-6.35666	0.35814
z	4.50027	-4.05530	0.44497
μ [Debye]			7.91576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89517673	Eh
Final Single Point Energy	-2322.91403753
Nuclear Repulsion	3367.35298277	Eh
Dispersion correction	-0.018860798	Eh

Report data

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