Hexaflumuron_CONF5_water

Title:	Hexaflumuron_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343591
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_CONF5_water
Cl	-2.826076	-2.696482	0.644224
Cl	-3.237190	2.248401	-1.409262
F	-4.729591	1.375879	1.106061
F	-4.698690	-0.636800	1.850122
F	-6.733818	-1.321094	0.121253
F	-6.766162	0.729082	-0.630440
F	5.876839	-1.018754	-2.067773
F	5.358170	0.642347	2.246683
O	-4.268952	-0.288666	-0.320050
O	1.770094	2.181415	-0.960990
O	3.538298	-1.357238	0.267181
N	1.279840	0.060685	-0.269115
N	3.476715	0.814806	-0.428904
C	-0.112547	0.057425	-0.305100
C	-2.902762	-0.164307	-0.275918
C	-0.727496	-1.111109	0.145760
C	-0.898924	1.105644	-0.776651
C	-2.102479	-1.215687	0.154923
C	-2.278077	0.977036	-0.756081
C	-4.993060	0.102484	0.763934
C	5.588564	-0.191199	0.089010
C	2.109230	1.079834	-0.578588
C	4.102552	-0.319355	-0.015494
C	-6.481714	-0.035490	0.445342
C	6.433331	-0.583127	-0.934039
C	6.173659	0.261157	1.258808
C	7.806625	-0.532869	-0.817943
C	7.539889	0.325911	1.428407
C	8.348919	-0.077282	0.375334
H	-0.125131	-1.942884	0.488296
H	-0.464662	2.011580	-1.163885
H	1.715076	-0.800509	0.049417
H	4.064854	1.609379	-0.652273
H	-7.106539	0.264555	1.288209
H	8.437247	-0.843894	-1.639510
H	7.961230	0.681138	2.358830
H	9.423420	-0.035183	0.486747

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	1.719233
Cl2	C19	1.721311
F3	C20	1.344620
F4	C20	1.346476
F5	C24	1.349581
F6	C24	1.350107
F7	C25	1.335967
F8	C26	1.336497
O9	C15	1.372548
O9	C20	1.361011
O10	C22	1.214383
O11	C23	1.214697
N12	C22	1.349936
N12	H32	1.016144
N12	C14	1.392856
N13	H33	1.013483
N13	C22	1.400950
N13	C23	1.359743
C14	C17	1.392664
C14	C16	1.395317
C15	C18	1.389776
C15	C19	1.386886
C16	C18	1.378985
C16	H30	1.082601
C17	H31	1.076686
C17	C19	1.385289
C20	C24	1.528603
C21	C23	1.495185
C21	C25	1.383426
C21	C26	1.383976
C24	H34	1.091264
C25	C27	1.379109
C26	C28	1.378238
C27	H35	1.081385
C27	C29	1.387643
C28	H36	1.081389
C28	C29	1.387825
C29	H37	1.081082

Solvation input


CPCM Dielectric	-0.03957647Eh
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	-2469.42609004	Eh
Nuclear Repulsion	3087.02833881	Eh
Electronic Energy	-5556.45442885	Eh
One Electron Energy	-9545.87976762	Eh
Two Electron Energy	3989.42533877	Eh
Potential Energy	-4931.98509645	Eh
Kinetic Energy	2462.55900642	Eh
Virial Ratio	2.00278860
Dispersion correction	-0.018093727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.44418	-37.85813	3.58604
y	1.70903	-1.61140	0.09763
z	-0.28371	1.12018	0.83647
μ [Debye]			9.36297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2469.42609004	Eh
Final Single Point Energy	-2469.44418376
CPCM Dielectric	-0.03957647	Eh
Nuclear Repulsion	3087.02833881	Eh
Dispersion correction	-0.018093727	Eh

Report data

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