Novaluron_CONF38_gas

Title:	Novaluron_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343521
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_CONF38_gas
Cl	2.235036	-1.995346	1.355844
F	3.808764	0.747511	0.827638
F	3.954215	1.628363	-1.132305
F	5.721189	-0.353711	-1.897800
F	-6.838220	-1.216148	-1.797795
F	-6.449894	1.937788	1.609994
F	8.161138	1.512828	0.829299
F	8.237969	-0.330846	-0.283126
F	7.229920	-0.268647	1.605706
O	3.190219	-0.457888	-0.947663
O	6.347911	0.838867	-0.106708
O	-2.708025	-1.273436	1.766665
O	-4.586421	0.908616	-1.210649
N	-2.287586	-0.040278	-0.118082
N	-4.451309	-0.343177	0.689287
C	1.847112	-0.302222	-0.697162
C	-0.903010	-0.155351	-0.248665
C	4.053095	0.465945	-0.462643
C	1.260249	-0.999958	0.347745
C	1.051273	0.477682	-1.517118
C	-0.103518	-0.938432	0.580562
C	-0.310025	0.549921	-1.296932
C	5.464209	-0.115072	-0.588903
C	-6.602614	0.355587	-0.094671
C	-3.069523	-0.597347	0.835697
C	-5.115812	0.351149	-0.277188
C	-7.418141	-0.420612	-0.903128
C	-7.222232	1.177064	0.832816
C	-8.793437	-0.407473	-0.793940
C	-8.594443	1.230030	0.972249
C	-9.371015	0.427791	0.150117
C	7.481406	0.434050	0.500893
H	1.494441	1.012773	-2.345387
H	-0.524609	-1.496726	1.399934
H	-0.918512	1.160044	-1.952887
H	5.514009	-1.060914	-0.039788
H	-2.770504	0.499888	-0.828595
H	-4.998106	-0.782314	1.415058
H	-9.394101	-1.036880	-1.435441
H	-9.041039	1.887354	1.704765
H	-10.447465	0.453496	0.246625

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	1.719672
F2	C18	1.343057
F3	C18	1.345154
F4	C23	1.355064
F5	C27	1.330269
F6	C28	1.333871
F7	C32	1.316681
F8	C32	1.331217
F9	C32	1.333282
O10	C16	1.375107
O10	C18	1.353982
O11	C23	1.386882
O11	C32	1.348283
O12	C25	1.206018
O13	C26	1.209286
N14	C17	1.395473
N14	C25	1.353309
N14	H37	1.014799
N15	C25	1.412576
N15	H38	1.009243
N15	C26	1.362985
C16	C19	1.386750
C16	C20	1.383451
C17	C21	1.392846
C17	C22	1.395673
C18	C23	1.531263
C19	C21	1.384864
C20	H33	1.081087
C20	C22	1.380881
C21	H34	1.077209
C22	H35	1.082951
C23	H36	1.094817
C24	C28	1.385274
C24	C27	1.386063
C24	C26	1.497969
C27	C29	1.379686
C28	C30	1.380293
C29	H39	1.080960
C29	C31	1.386545
C30	H40	1.080788
C30	C31	1.386561
C31	H41	1.081073

Total SCF energy

	Value	Units
Total Energy	-2322.89574870	Eh
Nuclear Repulsion	3370.48454411	Eh
Electronic Energy	-5693.38029281	Eh
One Electron Energy	-9908.28832921	Eh
Two Electron Energy	4214.90803640	Eh
Potential Energy	-4638.62962616	Eh
Kinetic Energy	2315.73387746	Eh
Virial Ratio	2.00309270
Dispersion correction	-0.019008756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.23992	51.05073	-3.18919
y	-0.10862	0.09560	-0.01302
z	-3.32063	3.24210	-0.07853
μ [Debye]			8.10880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.8957487	Eh
Final Single Point Energy	-2322.91475745
Nuclear Repulsion	3370.48454411	Eh
Dispersion correction	-0.019008756	Eh

Report data

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