Chlorfluazuron_CONF10_water

Title:	Chlorfluazuron_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344179
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_CONF10_water
Cl	-1.380757	1.493455	-2.780000
Cl	-1.986462	0.970345	2.502396
Cl	-5.467265	2.725433	-0.005906
F	-7.905934	-1.967842	-0.652706
F	-6.371391	-3.471797	-0.511875
F	-7.119781	-2.522621	1.266239
F	7.248210	1.589306	-1.141316
F	6.453819	-2.544558	0.881432
O	-2.831116	1.573982	-0.240079
O	2.930662	-0.084213	2.375654
O	4.815346	0.053564	-1.297432
N	2.550796	0.295459	0.153977
N	4.675147	-0.202739	0.961847
N	-3.444094	-0.639209	-0.295673
C	1.187098	0.578479	0.134412
C	-1.524393	1.197956	-0.122640
C	0.641535	0.861457	-1.118880
C	0.370093	0.603738	1.263032
C	-0.701209	1.155864	-1.236781
C	-0.969774	0.914853	1.114022
C	-3.781032	0.620182	-0.212592
C	-5.735575	-1.244039	-0.126099
C	-5.104635	1.050559	-0.097825
C	6.799680	-0.464235	-0.125922
C	-6.095249	0.099547	-0.050768
C	3.315996	0.005122	1.226276
C	-4.397576	-1.563418	-0.251414
C	5.339679	-0.187448	-0.226305
C	-6.781487	-2.303899	-0.011941
C	7.715962	0.448586	-0.632856
C	7.313874	-1.638299	0.406890
C	9.076144	0.231840	-0.602038
C	8.665373	-1.907780	0.445015
C	9.540426	-0.957771	-0.060108
H	1.268151	0.844080	-2.001452
H	0.753380	0.389515	2.246034
H	3.028130	0.332928	-0.742853
H	-7.128460	0.405171	0.049097
H	-4.060391	-2.589204	-0.320009
H	5.216166	-0.372517	1.801054
H	9.756312	0.976925	-0.991483
H	9.024685	-2.839762	0.858966
H	10.604252	-1.147807	-0.032247

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	1.719674
Cl2	C20	1.721719
Cl3	C23	1.716145
F4	C29	1.337122
F5	C29	1.334953
F6	C29	1.340159
F7	C30	1.333629
F8	C31	1.336484
O9	C16	1.364812
O9	C21	1.346414
O10	C26	1.215538
O11	C28	1.216686
N12	C26	1.348945
N12	C15	1.392895
N12	H37	1.016639
N13	H40	1.012815
N13	C28	1.361448
N13	C26	1.400150
N14	C27	1.328627
N14	C21	1.306329
C15	C18	1.393527
C15	C17	1.395871
C16	C20	1.384587
C16	C19	1.385898
C17	C19	1.379687
C17	H35	1.082535
C18	H36	1.076612
C18	C20	1.383561
C21	C23	1.396539
C22	C29	1.493408
C22	C25	1.392933
C22	C27	1.381285
C23	C25	1.374028
C24	C31	1.388060
C24	C28	1.489393
C24	C30	1.389171
C25	H38	1.082083
C27	H39	1.081959
C30	C32	1.377688
C31	C33	1.378631
C32	H41	1.081410
C32	C34	1.387235
C33	H42	1.081227
C33	C34	1.386861
C34	H43	1.081025

Solvation input


CPCM Dielectric	-0.04063454Eh
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	-3037.57919196	Eh
Nuclear Repulsion	3872.06016300	Eh
Electronic Energy	-6909.63935496	Eh
One Electron Energy	-11887.94025668	Eh
Two Electron Energy	4978.30090173	Eh
Potential Energy	-6067.12717459	Eh
Kinetic Energy	3029.54798263	Eh
Virial Ratio	2.00265096
Dispersion correction	-0.022462749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.78347	-42.13400	3.64947
y	-2.43687	1.87832	-0.55855
z	1.36020	-1.50558	-0.14539
μ [Debye]			9.39150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.57919196	Eh
Final Single Point Energy	-3037.6016547
CPCM Dielectric	-0.04063454	Eh
Nuclear Repulsion	3872.060163	Eh
Dispersion correction	-0.022462749	Eh

Report data

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