Chlorfluazuron_CONF23_water

Title:	Chlorfluazuron_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344171
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H9Cl3F5N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Chlorfluazuron_CONF23_water
Cl	-2.002056	0.396760	2.455270
Cl	-1.317887	1.807855	-2.655404
Cl	-5.348774	2.772247	0.319649
F	-7.337925	-2.347708	1.143335
F	-8.044151	-1.751342	-0.793265
F	-6.595882	-3.333512	-0.618853
F	7.164241	1.939264	-0.613460
F	6.686796	-2.612707	0.334791
O	-2.794973	1.512109	-0.148348
O	2.887054	-0.762662	2.178672
O	4.894403	0.296083	-1.270932
N	2.561307	0.086284	0.082260
N	4.683669	-0.488319	0.855735
N	-3.541466	-0.641079	-0.444786
C	1.195248	0.364014	0.087509
C	-1.506469	1.067332	-0.087791
C	0.360477	0.201683	1.191777
C	0.668002	0.861490	-1.105265
C	-0.972210	0.559034	1.085025
C	-0.668691	1.196783	-1.184920
C	-3.798024	0.614569	-0.194635
C	-5.852036	-1.142206	-0.204248
C	-5.088480	1.100676	0.030740
C	6.868270	-0.328511	-0.135415
C	-6.128657	0.203222	0.030972
C	3.306098	-0.403537	1.095442
C	-4.544437	-1.513569	-0.448537
C	5.393947	-0.149768	-0.254987
C	-6.954704	-2.146912	-0.125403
C	7.714610	0.750629	-0.361031
C	7.470848	-1.548931	0.138197
C	9.086973	0.643989	-0.304893
C	8.839278	-1.707799	0.192045
C	9.640050	-0.598030	-0.029254
H	0.725637	-0.183886	2.128342
H	1.304733	0.985952	-1.971674
H	3.064517	0.330741	-0.766566
H	-7.136466	0.548859	0.221697
H	-4.271909	-2.540068	-0.654117
H	5.199323	-0.822801	1.660717
H	9.709443	1.512250	-0.471617
H	9.267384	-2.678861	0.399611
H	10.715162	-0.702090	0.014036

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	C19	1.721769
Cl2	C20	1.719648
Cl3	C23	1.716208
F4	C29	1.340475
F5	C29	1.337688
F6	C29	1.334266
F7	C30	1.333971
F8	C31	1.336041
O9	C16	1.364455
O9	C21	1.346786
O10	C26	1.215712
O11	C28	1.216746
N12	C15	1.394015
N12	H37	1.016605
N12	C26	1.349510
N13	H40	1.012805
N13	C26	1.400839
N13	C28	1.361181
N14	C27	1.329362
N14	C21	1.305775
C15	C17	1.393773
C15	C18	1.395772
C16	C19	1.385387
C16	C20	1.386478
C17	H35	1.076643
C17	C19	1.383890
C18	C20	1.380404
C18	H36	1.082396
C21	C23	1.397273
C22	C25	1.393565
C22	C29	1.493830
C22	C27	1.381088
C23	C25	1.373824
C24	C30	1.389869
C24	C28	1.489924
C24	C31	1.388304
C25	H38	1.082368
C27	H39	1.081774
C30	C32	1.377644
C31	C33	1.378673
C32	H41	1.081269
C32	C34	1.387257
C33	H42	1.081351
C33	C34	1.386289
C34	H43	1.081003

Solvation input


CPCM Dielectric	-0.04055615Eh
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	-3037.57852140	Eh
Nuclear Repulsion	3867.58960447	Eh
Electronic Energy	-6905.16812588	Eh
One Electron Energy	-11878.97934534	Eh
Two Electron Energy	4973.81121946	Eh
Potential Energy	-6067.10256906	Eh
Kinetic Energy	3029.52404766	Eh
Virial Ratio	2.00265866
Dispersion correction	-0.022428040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.07008	-42.40627	3.66382
y	-2.49100	2.14761	-0.34339
z	0.88839	-0.98327	-0.09489
μ [Debye]			9.35660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.5785214	Eh
Final Single Point Energy	-3037.60094944
CPCM Dielectric	-0.04055615	Eh
Nuclear Repulsion	3867.58960447	Eh
Dispersion correction	-0.022428040	Eh

Report data

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