Chlorfluazuron_CONF7_water

Title:	Chlorfluazuron_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344166
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_CONF7_water
Cl	-1.615790	0.486563	2.803408
Cl	-1.809345	2.213159	-2.246457
Cl	-5.584204	2.501901	0.862321
F	-7.169973	-2.333560	-1.613973
F	-6.003445	-3.646268	-0.374909
F	-7.549585	-2.429442	0.497674
F	7.347212	1.569290	-0.170190
F	6.135774	-2.887848	0.504148
O	-2.878491	1.607835	0.401601
O	3.123630	1.130016	-2.182915
O	4.631172	-0.500265	1.297568
N	2.550811	0.558531	-0.044636
N	4.715885	0.269729	-0.844646
N	-3.346828	-0.563624	-0.182228
C	1.188035	0.844956	-0.013535
C	-1.549609	1.325758	0.260541
C	0.539424	0.576819	1.193924
C	0.463158	1.364131	-1.084054
C	-0.812423	0.816381	1.319109
C	-0.894803	1.587604	-0.929140
C	-3.764925	0.616588	0.189771
C	-5.591737	-1.340129	-0.187864
C	-5.114132	0.921179	0.386575
C	6.695050	-0.648286	0.164401
C	-6.039346	-0.076967	0.195382
C	3.400779	0.691725	-1.083872
C	-4.236827	-1.532398	-0.370716
C	5.254490	-0.282999	0.275691
C	-6.575150	-2.440792	-0.418589
C	7.699488	0.288119	-0.030054
C	7.088444	-1.969600	0.328479
C	9.035195	-0.052569	-0.062973
C	8.408668	-2.361132	0.289824
C	9.377618	-1.386931	0.096039
H	1.092929	0.174040	2.033040
H	0.927219	1.587139	-2.029674
H	2.943191	0.159267	0.804603
H	-7.091172	0.128584	0.346364
H	-3.832013	-2.487846	-0.677068
H	5.318383	0.371665	-1.653036
H	9.789283	0.708995	-0.206587
H	8.673855	-3.402707	0.408373
H	10.419409	-1.674029	0.068611

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	1.719687
Cl2	C20	1.721345
Cl3	C23	1.716387
F4	C29	1.339498
F5	C29	1.334888
F6	C29	1.337606
F7	C30	1.336090
F8	C31	1.334773
O9	C16	1.365794
O9	C21	1.346554
O10	C26	1.215239
O11	C28	1.216537
N12	H37	1.017143
N12	C15	1.392898
N12	C26	1.349147
N13	H40	1.013355
N13	C26	1.401718
N13	C28	1.360426
N14	C27	1.328965
N14	C21	1.306173
C15	C18	1.393198
C15	C17	1.396621
C16	C20	1.382995
C16	C19	1.386894
C17	C19	1.378605
C17	H35	1.082919
C18	H36	1.076700
C18	C20	1.384918
C21	C23	1.397092
C22	C25	1.393847
C22	C27	1.380646
C22	C29	1.493919
C23	C25	1.374362
C24	C28	1.490313
C24	C31	1.388363
C24	C30	1.386926
C25	H38	1.082305
C27	H39	1.081946
C30	C32	1.378864
C31	C33	1.377600
C32	C34	1.386744
C32	H41	1.081320
C33	H42	1.081322
C33	C34	1.387618
C34	H43	1.080975

Solvation input


CPCM Dielectric	-0.04034424Eh
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	-3037.57899925	Eh
Nuclear Repulsion	3874.95807965	Eh
Electronic Energy	-6912.53707890	Eh
One Electron Energy	-11893.68388560	Eh
Two Electron Energy	4981.14680670	Eh
Potential Energy	-6067.11681370	Eh
Kinetic Energy	3029.53781445	Eh
Virial Ratio	2.00265426
Dispersion correction	-0.022493194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.38922	-41.81731	3.57192
y	-2.09526	1.19029	-0.90497
z	-1.69206	1.88143	0.18937
μ [Debye]			9.37831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.57899925	Eh
Final Single Point Energy	-3037.60149244
CPCM Dielectric	-0.04034424	Eh
Nuclear Repulsion	3874.95807965	Eh
Dispersion correction	-0.022493194	Eh

Report data

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