Hexaflumuron_CONF4_gas

Title:	Hexaflumuron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343601
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_CONF4_gas
Cl	-2.761543	-2.742662	0.913933
Cl	-3.245335	1.848718	-1.833521
F	-4.659631	1.355696	0.826207
F	-4.651359	-0.533264	1.843816
F	-6.750994	0.540618	-0.744801
F	-7.156860	0.323826	1.391694
F	5.824919	-0.176925	-2.131342
F	5.450569	-0.017073	2.518448
O	-4.242405	-0.501546	-0.354557
O	1.753901	1.914138	-1.453817
O	3.531846	-1.190262	0.616035
N	1.292191	-0.035676	-0.341481
N	3.468043	0.757096	-0.563905
C	-0.097459	-0.097737	-0.404931
C	-2.881881	-0.365532	-0.355195
C	-0.692613	-1.202705	0.202084
C	-0.897801	0.851071	-1.034966
C	-2.066859	-1.333470	0.220063
C	-2.274234	0.702906	-1.002471
C	-4.944235	0.056263	0.670273
C	5.583487	-0.098265	0.190632
C	2.094737	0.938051	-0.833671
C	4.099060	-0.250630	0.105331
C	-6.429009	-0.149723	0.363682
C	6.400828	-0.098341	-0.930306
C	6.209485	-0.032655	1.428886
C	7.776498	-0.033002	-0.846756
C	7.580549	0.047245	1.559128
C	8.356077	0.041664	0.409931
H	-0.085831	-1.968231	0.668169
H	-0.469926	1.699585	-1.541736
H	1.762387	-0.780834	0.163746
H	4.029063	1.509782	-0.934102
H	-6.657184	-1.208346	0.214815
H	8.375076	-0.045900	-1.746528
H	8.026902	0.111161	2.541423
H	9.432243	0.097181	0.495909

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	1.717517
Cl2	C19	1.716557
F3	C20	1.339343
F4	C20	1.345556
F5	C24	1.344983
F6	C24	1.345669
F7	C25	1.334292
F8	C26	1.327909
O9	C15	1.367306
O9	C20	1.361614
O10	C22	1.205610
O11	C23	1.210561
N12	H32	1.015677
N12	C22	1.354428
N12	C14	1.392481
N13	H33	1.009121
N13	C22	1.411201
N13	C23	1.364394
C14	C17	1.392023
C14	C16	1.394141
C15	C18	1.389995
C15	C19	1.389158
C16	C18	1.380570
C16	H30	1.082335
C17	H31	1.076972
C17	C19	1.384766
C20	C24	1.530027
C21	C23	1.494662
C21	C26	1.389047
C21	C25	1.387281
C24	H34	1.093118
C25	C27	1.379753
C26	C28	1.379552
C27	H35	1.080764
C27	C29	1.385911
C28	C29	1.386409
C28	H36	1.080842
C29	H37	1.081022

Total SCF energy

	Value	Units
Total Energy	-2469.41371618	Eh
Nuclear Repulsion	3082.26948956	Eh
Electronic Energy	-5551.68320574	Eh
One Electron Energy	-9535.86949582	Eh
Two Electron Energy	3984.18629008	Eh
Potential Energy	-4932.04460616	Eh
Kinetic Energy	2462.63088998	Eh
Virial Ratio	2.00275430
Dispersion correction	-0.017983090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.07678	-38.92262	3.15416
y	-0.72928	0.21623	-0.51305
z	-2.34590	2.41078	0.06488
μ [Debye]			8.12427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2469.41371618	Eh
Final Single Point Energy	-2469.43169927
Nuclear Repulsion	3082.26948956	Eh
Dispersion correction	-0.017983090	Eh

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