Hexaflumuron_CONF2_water

Title:	Hexaflumuron_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343594
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H8Cl2F6N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Hexaflumuron_CONF2_water
Cl	-2.866692	-2.710285	-0.146873
Cl	-3.226442	2.602740	-0.834163
F	-4.735637	1.174471	1.410632
F	-4.447659	-0.928164	1.725198
F	-6.580407	-1.489117	0.082188
F	-6.880226	0.649477	-0.247716
F	5.858058	-2.024208	-1.304299
F	5.351387	1.610672	1.599350
O	-4.280874	-0.120286	-0.357251
O	1.786970	2.327921	-0.848452
O	3.469361	-1.326438	0.061694
N	1.269601	0.136515	-0.461252
N	3.472078	0.888197	-0.461902
C	-0.121859	0.155295	-0.468096
C	-2.912464	-0.026855	-0.371472
C	-0.746560	-1.082441	-0.309801
C	-0.899953	1.298814	-0.628117
C	-2.122051	-1.165445	-0.267827
C	-2.279779	1.189705	-0.576722
C	-4.919947	-0.029990	0.840932
C	5.540097	-0.200744	0.128356
C	2.111073	1.181660	-0.607429
C	4.069072	-0.277434	-0.085104
C	-6.414182	-0.266067	0.629347
C	6.385934	-1.132919	-0.464509
C	6.132630	0.716497	0.988482
C	7.744716	-1.155047	-0.237421
C	7.484295	0.724071	1.257654
C	8.284251	-0.220414	0.634272
H	-0.153929	-1.983992	-0.219349
H	-0.458268	2.267807	-0.786756
H	1.703745	-0.765637	-0.283599
H	4.065304	1.693186	-0.622782
H	-6.972520	-0.199538	1.564520
H	8.367020	-1.889535	-0.729862
H	7.898058	1.448712	1.945474
H	9.347100	-0.229196	0.831322

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	C18	1.719201
Cl2	C19	1.720208
F3	C20	1.345085
F4	C20	1.345994
F5	C24	1.350135
F6	C24	1.350799
F7	C25	1.333528
F8	C26	1.335309
O9	C20	1.360959
O9	C15	1.371670
O10	C22	1.215339
O11	C23	1.217215
N12	C22	1.349730
N12	H32	1.016818
N12	C14	1.391604
N13	H33	1.012821
N13	C22	1.399869
N13	C23	1.362745
C14	C17	1.392362
C14	C16	1.395457
C15	C19	1.386519
C15	C18	1.389922
C16	H30	1.082676
C16	C18	1.378632
C17	H31	1.076661
C17	C19	1.385087
C20	C24	1.527494
C21	C26	1.390051
C21	C23	1.488409
C21	C25	1.391359
C24	H34	1.091199
C25	C27	1.377805
C26	C28	1.378227
C27	C29	1.387258
C27	H35	1.081311
C28	H36	1.081388
C28	C29	1.385852
C29	H37	1.080997

Solvation input


CPCM Dielectric	-0.04006083Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2469.42694671	Eh
Nuclear Repulsion	3091.65565246	Eh
Electronic Energy	-5561.08259917	Eh
One Electron Energy	-9555.30556978	Eh
Two Electron Energy	3994.22297060	Eh
Potential Energy	-4931.98905051	Eh
Kinetic Energy	2462.56210380	Eh
Virial Ratio	2.00278768
Dispersion correction	-0.018005664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.14015	-37.32646	3.81369
y	1.42009	-1.64574	-0.22565
z	-0.13191	1.05241	0.92050
μ [Debye]			9.98847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2469.42694671	Eh
Final Single Point Energy	-2469.44495237
CPCM Dielectric	-0.04006083	Eh
Nuclear Repulsion	3091.65565246	Eh
Dispersion correction	-0.018005664	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License