Chlorfluazuron_CONF26_water

Title:	Chlorfluazuron_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344169
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_CONF26_water
Cl	-1.694178	0.794090	3.194146
Cl	-1.771935	1.702723	-2.072130
Cl	-5.605971	2.500830	0.455380
F	-5.983049	-3.637309	-0.879339
F	-7.650899	-2.371265	-0.381719
F	-6.754101	-2.249209	-2.328378
F	7.173799	1.025453	-2.134561
F	6.192833	-2.152592	1.151904
O	-2.909347	1.494149	0.629143
O	3.322756	0.844385	2.441323
O	4.556127	0.060263	-1.423272
N	2.563322	0.667291	0.295221
N	4.804540	0.341247	0.823119
N	-3.329019	-0.680683	0.020521
C	1.195504	0.875020	0.459851
C	-1.569301	1.244260	0.560989
C	0.525548	0.768238	1.675737
C	0.479042	1.164261	-0.701997
C	-0.847701	0.947144	1.703521
C	-0.886106	1.342189	-0.642770
C	-3.766899	0.528768	0.248134
C	-5.539431	-1.355693	-0.533912
C	-5.109900	0.891952	0.121594
C	6.634150	-0.528570	-0.472451
C	-6.007582	-0.067577	-0.280869
C	3.507974	0.639502	1.257629
C	-4.192965	-1.613345	-0.365818
C	5.237104	-0.018964	-0.418219
C	-6.479856	-2.407077	-1.026504
C	7.549194	-0.008257	-1.380513
C	7.060506	-1.604469	0.296497
C	8.829451	-0.500924	-1.509207
C	8.324885	-2.142275	0.190793
C	9.206106	-1.575884	-0.717209
H	1.041290	0.526119	2.590157
H	0.994520	1.246596	-1.650288
H	2.888123	0.555201	-0.661151
H	-7.052680	0.188644	-0.398207
H	-3.774262	-2.594720	-0.543830
H	5.474946	0.313677	1.581584
H	9.516372	-0.054977	-2.215302
H	8.610609	-2.988017	0.800841
H	10.203903	-1.980634	-0.811571

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	1.721021
Cl2	C20	1.719810
Cl3	C23	1.716388
F4	C29	1.334895
F5	C29	1.337300
F6	C29	1.339779
F7	C30	1.333441
F8	C31	1.336045
O9	C21	1.346300
O9	C16	1.364849
O10	C26	1.215489
O11	C28	1.216609
N12	H37	1.016222
N12	C15	1.393263
N12	C26	1.348840
N13	C26	1.399585
N13	H40	1.012657
N13	C28	1.363005
N14	C21	1.306261
N14	C27	1.328728
C15	C18	1.395302
C15	C17	1.392344
C16	C19	1.383605
C16	C20	1.387581
C17	C19	1.385133
C17	H35	1.077393
C18	H36	1.082475
C18	C20	1.377968
C21	C23	1.396985
C22	C29	1.494140
C22	C27	1.381163
C22	C25	1.393714
C23	C25	1.374229
C24	C30	1.390183
C24	C28	1.488078
C24	C31	1.389467
C25	H38	1.082427
C27	H39	1.081710
C30	C32	1.377803
C31	C33	1.378065
C32	C34	1.387324
C32	H41	1.081341
C33	H42	1.081238
C33	C34	1.386296
C34	H43	1.080891

Solvation input


CPCM Dielectric	-0.04133832Eh
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	-3037.57865190	Eh
Nuclear Repulsion	3878.60565144	Eh
Electronic Energy	-6916.18430333	Eh
One Electron Energy	-11901.00501978	Eh
Two Electron Energy	4984.82071645	Eh
Potential Energy	-6067.12328074	Eh
Kinetic Energy	3029.54462884	Eh
Virial Ratio	2.00265189
Dispersion correction	-0.022505205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.95549	-41.45288	3.50261
y	-2.46840	1.49867	-0.96974
z	0.92032	-1.57242	-0.65210
μ [Debye]			9.38536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.5786519	Eh
Final Single Point Energy	-3037.6011571
CPCM Dielectric	-0.04133832	Eh
Nuclear Repulsion	3878.60565144	Eh
Dispersion correction	-0.022505205	Eh

Report data

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