Hexaflumuron_0c

Title:	Hexaflumuron_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285293
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H9Cl2F6N2O3
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

38
Hexaflumuron_0c
F	-6.563729	-1.497530	-0.700884
C	-6.621841	-0.449447	0.137836
F	-7.340256	-0.796091	1.217132
C	-5.195763	-0.091671	0.592461
F	-5.257144	0.893745	1.504356
F	-4.602497	-1.131684	1.191831
O	-4.499751	0.314014	-0.522704
C	-3.136277	0.403727	-0.458318
C	-2.346887	-0.687724	-0.821615
Cl	-3.077230	-2.147013	-1.337724
C	-0.964423	-0.603269	-0.808639
C	-0.371943	0.589690	-0.437323
N	1.047473	0.744934	-0.417644
C	1.925926	-0.196165	-0.071355
O	1.666086	-1.347925	0.243974
N	3.278940	0.233431	-0.091948
C	4.299455	-0.579279	0.234907
O	4.048436	-1.778010	0.574357
C	5.676335	-0.115989	0.206956
C	6.745013	-0.977864	0.537622
F	6.501285	-2.224504	0.879088
C	8.059626	-0.563445	0.517261
C	8.352138	0.739593	0.163044
C	7.344435	1.636063	-0.172195
C	6.050845	1.196354	-0.143741
F	5.090113	2.081210	-0.471997
C	-1.132954	1.700841	-0.120580
C	-2.514618	1.611919	-0.147980
Cl	-3.438102	3.017406	0.177175
H	-7.090648	0.400000	-0.363443
H	-0.381285	-1.465085	-1.090947
H	1.386433	1.672631	-0.610237
H	3.514246	1.176772	-0.359327
H	8.830882	-1.273043	0.780702
H	9.382384	1.069307	0.145806
H	7.553011	2.658731	-0.451432
H	-0.672418	2.642210	0.148633
H	3.035711	-1.911093	0.529820

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	C2	1.343617
C2	C4	1.538956
C2	F3	1.342074
C2	H30	1.092072
C4	O7	1.375720
C4	F5	1.344011
C4	F6	1.338968
O7	C8	1.367938
C8	C9	1.395130
C8	C28	1.393735
C9	Cl10	1.711518
C9	C11	1.385102
C11	C12	1.382772
C11	H31	1.078181
C12	N13	1.428016
C12	C27	1.383517
N13	C14	1.333140
N13	H32	1.006284
C14	N16	1.419727
C14	O15	1.222088
N16	C17	1.344910
N16	H33	1.008342
C17	C19	1.453003
C17	O18	1.270902
O18	H38	1.022402
C19	C20	1.412176
C19	C25	1.409074
C20	C22	1.378537
C20	F21	1.315338
C22	C23	1.381644
C22	H34	1.080632
C23	C24	1.389787
C23	H35	1.081857
C24	C25	1.366576
C24	H36	1.080429
C25	F26	1.346747
C27	C28	1.384794
C27	H37	1.082010
C28	Cl29	1.712875

Total SCF energy

	Value	Units
Total Energy	-2469.75867490	Eh
Nuclear Repulsion	3090.75260246	Eh
Electronic Energy	-5560.51127736	Eh
One Electron Energy	-9526.65304762	Eh
Two Electron Energy	3966.14177026	Eh
Potential Energy	-4932.56697707	Eh
Kinetic Energy	2462.80830217	Eh
Virial Ratio	2.00282213
Dispersion correction	-0.017755989	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	44.06618	-35.60433	8.46186
y	5.93860	-3.98313	1.95548
z	-2.99420	2.31608	-0.67812
μ [Debye]			22.14236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2469.7586749	Eh
Final Single Point Energy	-2469.77643015
Nuclear Repulsion	3090.75260246	Eh
Zero point vibrational energy	0.24516314	Eh
Dispersion correction	-0.017755989	Eh


Total enthalpy	-2469.50577505	Eh
Final Gibbs free energy	-2469.58390396	Eh

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