NOVALURON_5

Title:	NOVALURON_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285570
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H10ClF8N2O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
NOVALURON_5
Cl	2.269709	2.754404	-0.077130
F	4.148837	-1.733467	0.011772
F	3.832711	-0.020536	1.289193
F	5.729728	1.402927	-0.135358
F	-6.719421	1.941422	0.321535
F	-6.578904	-2.769776	-0.054177
F	8.416016	0.186530	-0.058918
F	7.731708	-1.779646	-0.590518
F	8.325644	-1.362470	1.443554
O	3.419883	0.172848	-0.900042
O	6.461216	-0.528668	0.745767
O	-2.715067	2.229138	0.136254
O	-4.395914	-1.481043	-0.190662
N	-2.109853	0.060806	-0.307375
N	-4.382484	0.728584	0.026601
C	2.056383	0.140899	-0.707119
C	-0.695840	0.146883	-0.433758
C	4.216609	-0.383661	0.058328
C	1.392688	1.308234	-0.349653
C	1.337139	-1.019574	-0.937282
C	0.012074	1.317493	-0.212215
C	-0.035695	-1.021304	-0.796396
C	5.661839	0.054869	-0.224896
C	-6.526484	-0.406927	0.124433
C	-2.944527	1.069937	-0.045480
C	-5.069835	-0.381204	-0.015572
C	-7.313810	0.747884	0.290607
C	-7.253328	-1.611365	0.102336
C	-8.680113	0.715833	0.422848
C	-8.613493	-1.687918	0.231388
C	-9.326146	-0.508528	0.392889
C	7.730023	-0.864022	0.383170
H	1.863635	-1.916811	-1.229345
H	-0.483733	2.233039	0.064393
H	-0.589734	-1.934401	-0.978061
H	5.944638	-0.251002	-1.234258
H	-2.499758	-0.855473	-0.437073
H	-4.901787	1.584920	0.171978
H	-9.216697	1.645837	0.546483
H	-9.096109	-2.654473	0.204931
H	-10.402220	-0.546560	0.496476
H	-4.970667	-2.263481	-0.201167

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.713138
F2	C18	1.352308
F3	C18	1.339502
F4	C23	1.352733
F5	C27	1.333712
F6	C28	1.349541
F7	C32	1.330296
F8	C32	1.336577
F9	C32	1.314393
O10	C16	1.377451
O10	C18	1.364898
O11	C23	1.386256
O11	C32	1.361547
O12	C25	1.195586
O13	C26	1.301719
O13	H42	0.970907
N14	C17	1.422257
N14	C25	1.335521
N14	H37	1.004199
N15	C25	1.479675
N15	C26	1.306086
N15	H38	1.011989
C16	C19	1.389584
C16	C20	1.384552
C17	C22	1.389949
C17	C21	1.385840
C18	C23	1.536624
C19	C21	1.387469
C20	C22	1.380045
C20	H33	1.080524
C21	H34	1.077293
C22	H35	1.083378
C23	H36	1.091945
C24	C26	1.463588
C24	C27	1.407510
C24	C28	1.406933
C27	C29	1.373062
C28	C30	1.368416
C29	C31	1.384672
C29	H39	1.080794
C30	C31	1.387414
C30	H40	1.080670
C31	H41	1.081717

Total SCF energy

	Value	Units
Total Energy	-2323.22941701	Eh
Nuclear Repulsion	3383.87820144	Eh
Electronic Energy	-5707.10761845	Eh
One Electron Energy	-9908.86573268	Eh
Two Electron Energy	4201.75811423	Eh
Potential Energy	-4639.16099489	Eh
Kinetic Energy	2315.93157788	Eh
Virial Ratio	2.00315115
Dispersion correction	-0.018921815	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-58.41687	46.31656	-12.10031
y	-4.51143	2.46507	-2.04636
z	-4.41256	3.81953	-0.59303
μ [Debye]			31.22966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2323.22941701	Eh
Final Single Point Energy	-2323.2483535
Nuclear Repulsion	3383.87820144	Eh
Zero point vibrational energy	0.27301485	Eh
Dispersion correction	-0.018921815	Eh


Total enthalpy	-2322.94720163	Eh
Final Gibbs free energy	-2323.03094256	Eh

Report data

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