NOVALURON_4

Title:	NOVALURON_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285571
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_4
Cl	1.727260	2.143141	0.231540
F	4.469796	-1.868255	0.131668
F	3.711238	-0.373667	1.494010
F	5.408831	1.509585	0.382865
F	-6.200121	-3.858599	-1.136497
F	-6.880213	0.632085	0.178627
F	8.262471	0.829976	0.675211
F	8.037991	-1.166612	-0.085632
F	8.342449	-0.851065	2.029231
O	3.462653	-0.055903	-0.704807
O	6.423317	-0.321680	1.196233
O	-2.212185	-3.317721	-1.426414
O	-4.504719	-0.166045	-0.203975
N	-1.985172	-1.171655	-0.646303
N	-4.107618	-2.250098	-0.858416
C	2.124134	-0.378614	-0.663574
C	-0.578682	-0.965511	-0.681771
C	4.266783	-0.541796	0.286062
C	1.205332	0.588630	-0.266490
C	1.681092	-1.620383	-1.077804
C	-0.144110	0.290314	-0.278376
C	0.331206	-1.930950	-1.087125
C	5.616574	0.186213	0.190319
C	-6.417810	-1.596917	-0.482781
C	-2.634659	-2.281597	-1.005320
C	-4.978011	-1.337240	-0.517854
C	-6.993329	-2.844162	-0.789398
C	-7.343278	-0.597338	-0.130197
C	-8.345376	-3.080354	-0.750236
C	-8.697040	-0.790079	-0.079392
C	-9.194625	-2.046526	-0.393436
C	7.762068	-0.371303	0.951884
H	2.407510	-2.353967	-1.397387
H	-0.847610	1.051847	0.034282
H	0.003959	-2.905474	-1.409454
H	6.044354	0.032512	-0.802473
H	-2.526874	-0.394604	-0.313296
H	-4.470918	-3.159575	-1.112965
H	-8.712693	-4.066007	-0.998493
H	-9.340394	0.031629	0.201228
H	-10.261718	-2.220388	-0.359080
H	-5.207174	0.461593	0.031509

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	1.713752
F2	C18	1.350757
F3	C18	1.340163
F4	C23	1.353346
F5	C27	1.333694
F6	C28	1.349549
F7	C32	1.330422
F8	C32	1.336072
F9	C32	1.314416
O10	C16	1.377489
O10	C18	1.365481
O11	C23	1.385876
O11	C32	1.361772
O12	C25	1.195557
O13	C26	1.301623
O13	H42	0.970992
N14	C17	1.421959
N14	C25	1.335177
N14	H37	1.004063
N15	C25	1.480602
N15	C26	1.306475
N15	H38	1.011895
C16	C19	1.391917
C16	C20	1.381978
C17	C21	1.388768
C17	C22	1.387184
C18	C23	1.536587
C19	C21	1.382074
C20	C22	1.385183
C20	H33	1.080723
C21	H34	1.082866
C22	H35	1.077350
C23	H36	1.091905
C24	C26	1.463449
C24	C27	1.407429
C24	C28	1.407112
C27	C29	1.373081
C28	C30	1.368357
C29	C31	1.384677
C29	H39	1.080771
C30	C31	1.387398
C30	H40	1.080674
C31	H41	1.081710

Total SCF energy

	Value	Units
Total Energy	-2323.22973662	Eh
Nuclear Repulsion	3382.72664978	Eh
Electronic Energy	-5705.95638640	Eh
One Electron Energy	-9906.48772424	Eh
Two Electron Energy	4200.53133784	Eh
Potential Energy	-4639.12456641	Eh
Kinetic Energy	2315.89482979	Eh
Virial Ratio	2.00316720
Dispersion correction	-0.018892276	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-56.60348	44.62756	-11.97591
y	-10.33767	9.31450	-1.02317
z	-9.41407	8.39878	-1.01529
μ [Debye]			30.66005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2323.22973662	Eh
Final Single Point Energy	-2323.24866385
Nuclear Repulsion	3382.72664978	Eh
Zero point vibrational energy	0.27307139	Eh
Dispersion correction	-0.018892276	Eh


Total enthalpy	-2322.94652296	Eh
Final Gibbs free energy	-2323.03307412	Eh

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