NOVALURON_6

Title:	NOVALURON_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285569
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H10ClF8N2O4
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
NOVALURON_6
Cl	-2.109083	3.033785	-0.106087
F	-4.141109	-1.200707	1.414084
F	-4.018314	-1.446032	-0.736148
F	-5.817860	0.626367	-1.072816
F	6.843477	1.873884	0.585230
F	6.509397	-2.816788	0.096684
F	-8.417873	0.127459	0.356001
F	-7.527783	-0.679763	2.136635
F	-8.434220	-2.007165	0.695133
O	-3.411468	0.507886	0.172144
O	-6.552873	-1.084722	0.176058
O	2.846705	2.329934	0.401683
O	4.370195	-1.455509	0.176755
N	2.138040	0.151332	0.286809
N	4.449340	0.753512	0.386730
C	-2.053528	0.354883	0.208783
C	0.721662	0.282260	0.264286
C	-4.262616	-0.552330	0.236541
C	-1.310226	1.526861	0.084074
C	-1.392959	-0.854768	0.364274
C	0.073883	1.497726	0.109952
C	-0.012737	-0.887380	0.391290
C	-5.692569	0.000570	0.118879
C	6.553863	-0.458983	0.338361
C	3.022598	1.147811	0.356220
C	5.092792	-0.379600	0.299988
C	7.391634	0.662747	0.480039
C	7.233749	-1.686450	0.235781
C	8.761792	0.580618	0.517611
C	8.595954	-1.812791	0.267716
C	9.359951	-0.663522	0.410558
C	-7.730918	-0.906216	0.836234
H	-1.945317	-1.775315	0.466569
H	0.620425	2.421418	0.012916
H	0.486759	-1.840618	0.516283
H	-5.870586	0.718108	0.922441
H	2.484689	-0.790736	0.268699
H	5.006634	1.593276	0.476763
H	9.338352	1.487885	0.629541
H	9.040588	-2.794000	0.181878
H	10.438503	-0.741197	0.438533
H	4.915513	-2.256121	0.112097

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	1.716145
F2	C18	1.349727
F3	C18	1.343321
F4	C23	1.351835
F5	C27	1.333564
F6	C28	1.349703
F7	C32	1.330795
F8	C32	1.335510
F9	C32	1.314014
O10	C16	1.367024
O10	C18	1.361124
O11	C23	1.386092
O11	C32	1.362163
O12	C25	1.196002
O13	C26	1.301888
O13	H42	0.970841
N14	C17	1.422595
N14	C25	1.334253
N14	H37	1.003985
N15	C25	1.480539
N15	C26	1.305947
N15	H38	1.011873
C16	C19	1.393407
C16	C20	1.387006
C17	C22	1.386914
C17	C21	1.385927
C18	C23	1.537631
C19	C21	1.384657
C20	C22	1.380872
C20	H33	1.078411
C21	H34	1.077651
C22	H35	1.083412
C23	H36	1.091908
C24	C26	1.463729
C24	C27	1.407200
C24	C28	1.406927
C27	C29	1.373131
C28	C30	1.368424
C29	C31	1.384608
C29	H39	1.080779
C30	C31	1.387413
C30	H40	1.080666
C31	H41	1.081707

Total SCF energy

	Value	Units
Total Energy	-2323.22935085	Eh
Nuclear Repulsion	3363.83581103	Eh
Electronic Energy	-5687.06516187	Eh
One Electron Energy	-9868.50728340	Eh
Two Electron Energy	4181.44212152	Eh
Potential Energy	-4639.12756145	Eh
Kinetic Energy	2315.89821060	Eh
Virial Ratio	2.00316557
Dispersion correction	-0.018572335	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	58.45188	-46.58726	11.86463
y	-2.66322	0.93939	-1.72382
z	0.49550	-0.12594	0.36956
μ [Debye]			30.48860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2323.22935085	Eh
Final Single Point Energy	-2323.24806464
Nuclear Repulsion	3363.83581103	Eh
Zero point vibrational energy	0.27299832	Eh
Dispersion correction	-0.018572335	Eh


Total enthalpy	-2322.94685237	Eh
Final Gibbs free energy	-2323.03153096	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License