Chlorfluazuron_CONF13_water

Title:	Chlorfluazuron_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344176
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_CONF13_water
Cl	-1.741757	-0.035687	3.283826
Cl	-1.682909	1.974100	-1.667747
Cl	-5.496508	2.446263	1.097578
F	-7.899288	-1.325078	-1.649311
F	-6.307059	-2.045453	-2.903182
F	-6.771222	-3.063676	-1.071421
F	6.631802	-2.366420	0.725022
F	6.918253	1.570056	-1.773777
O	-2.872578	1.264000	0.931113
O	3.280143	-0.080873	2.581954
O	4.562784	0.051391	-1.339665
N	2.547319	0.203262	0.437163
N	4.796358	-0.138893	0.918481
N	-3.441338	-0.640654	-0.225408
C	1.186041	0.429436	0.630461
C	-1.552951	0.941393	0.802604
C	0.492065	0.105826	1.793150
C	0.504969	0.999056	-0.445906
C	-0.867760	0.362783	1.856299
C	-0.847388	1.247195	-0.352248
C	-3.794941	0.492151	0.326085
C	-5.694331	-0.985222	-0.904842
C	-5.108474	0.960546	0.330075
C	6.723082	-0.380336	-0.502161
C	-6.073581	0.207324	-0.299420
C	3.482919	-0.007073	1.385936
C	-4.366882	-1.370218	-0.833642
C	5.261306	-0.142260	-0.362011
C	-6.673501	-1.850830	-1.629839
C	7.362287	-1.494739	0.024387
C	7.503183	0.490810	-1.253635
C	8.704256	-1.744446	-0.167355
C	8.851445	0.293922	-1.456980
C	9.442906	-0.834713	-0.908413
H	0.978715	-0.356040	2.635968
H	1.037414	1.252404	-1.353831
H	2.888510	0.297083	-0.516087
H	-7.096953	0.555998	-0.317140
H	-4.022569	-2.295860	-1.278927
H	5.468524	-0.262033	1.666101
H	9.158858	-2.632649	0.249186
H	9.425673	1.007614	-2.031590
H	10.498089	-1.009965	-1.065053

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	1.720605
Cl2	C20	1.719600
Cl3	C23	1.716679
F4	C29	1.333922
F5	C29	1.339239
F6	C29	1.338796
F7	C30	1.335786
F8	C31	1.333215
O9	C16	1.364553
O9	C21	1.346315
O10	C26	1.215329
O11	C28	1.217062
N12	H37	1.016808
N12	C15	1.393412
N12	C26	1.348984
N13	H40	1.012870
N13	C28	1.362295
N13	C26	1.400362
N14	C27	1.326214
N14	C21	1.308597
C15	C18	1.395311
C15	C17	1.392182
C16	C19	1.383672
C16	C20	1.387450
C17	H35	1.077261
C17	C19	1.385330
C18	C20	1.378120
C18	H36	1.082594
C21	C23	1.394553
C22	C25	1.390156
C22	C27	1.383984
C22	C29	1.494547
C23	C25	1.376604
C24	C30	1.388427
C24	C28	1.487653
C24	C31	1.390024
C25	H38	1.081285
C27	H39	1.083348
C30	C32	1.378405
C31	C33	1.377652
C32	C34	1.386501
C32	H41	1.081237
C33	H42	1.081328
C33	C34	1.387288
C34	H43	1.081046

Solvation input


CPCM Dielectric	-0.04113609Eh
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	-3037.57862645	Eh
Nuclear Repulsion	3872.32162433	Eh
Electronic Energy	-6909.90025079	Eh
One Electron Energy	-11888.45455802	Eh
Two Electron Energy	4978.55430724	Eh
Potential Energy	-6067.12831699	Eh
Kinetic Energy	3029.54969054	Eh
Virial Ratio	2.00265021
Dispersion correction	-0.022440199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.53533	-41.96857	3.56676
y	-2.40156	2.01223	-0.38933
z	0.68990	-1.47896	-0.78906
μ [Debye]			9.33777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.57862645	Eh
Final Single Point Energy	-3037.60106665
CPCM Dielectric	-0.04113609	Eh
Nuclear Repulsion	3872.32162433	Eh
Dispersion correction	-0.022440199	Eh

Report data

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