Chlorfluazuron_CONF29_water

Title:	Chlorfluazuron_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344167
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_CONF29_water
Cl	-1.682241	0.672184	2.766531
Cl	-1.793193	2.405030	-2.284947
Cl	-5.685536	2.389558	0.832432
F	-7.271432	-2.704075	0.528185
F	-6.916355	-2.559961	-1.585646
F	-5.642693	-3.787930	-0.366148
F	7.432974	1.362899	-0.300739
F	5.799897	-2.899761	0.680045
O	-2.925624	1.709842	0.317244
O	3.141076	1.331857	-2.133653
O	4.544832	-0.392452	1.342685
N	2.542196	0.816510	0.011628
N	4.679832	0.377285	-0.796443
N	-3.232937	-0.504609	-0.212176
C	1.178572	1.101454	0.018869
C	-1.578276	1.504043	0.222243
C	0.508087	0.821047	1.211545
C	0.470420	1.619588	-1.063026
C	-0.851817	1.024637	1.302483
C	-0.898273	1.799583	-0.945130
C	-3.736084	0.646336	0.146354
C	-5.409427	-1.456030	-0.169744
C	-5.101063	0.844763	0.366096
C	6.566290	-0.751329	0.180122
C	-5.948259	-0.225792	0.202851
C	3.393943	0.882827	-1.032871
C	-4.045582	-1.544057	-0.367780
C	5.175601	-0.234515	0.314342
C	-6.306449	-2.629817	-0.394790
C	7.654379	0.059601	-0.108991
C	6.829251	-2.096771	0.405707
C	8.943524	-0.423365	-0.183484
C	8.097880	-2.628737	0.330062
C	9.152388	-1.776785	0.034431
H	1.049585	0.430017	2.063858
H	0.954325	1.867404	-1.992635
H	2.915474	0.405656	0.863854
H	-7.010502	-0.100133	0.368865
H	-3.570803	-2.469472	-0.665413
H	5.275064	0.421642	-1.614668
H	9.764663	0.244877	-0.403357
H	8.257214	-3.685095	0.497883
H	10.155522	-2.175180	-0.025000

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	1.719670
Cl2	C20	1.721208
Cl3	C23	1.716237
F4	C29	1.337382
F5	C29	1.339777
F6	C29	1.335147
F7	C30	1.335804
F8	C31	1.334025
O9	C21	1.347996
O9	C16	1.366281
O10	C26	1.215438
O11	C28	1.216677
N12	H37	1.017068
N12	C15	1.393096
N12	C26	1.349388
N13	H40	1.012799
N13	C26	1.401778
N13	C28	1.361591
N14	C21	1.306283
N14	C27	1.328554
C15	C18	1.392996
C15	C17	1.396658
C16	C20	1.382934
C16	C19	1.387260
C17	C19	1.378063
C17	H35	1.082849
C18	H36	1.076917
C18	C20	1.385503
C21	C23	1.396720
C22	C25	1.393791
C22	C27	1.380956
C22	C29	1.494346
C23	C25	1.374947
C24	C30	1.387491
C24	C28	1.489674
C24	C31	1.389335
C25	H38	1.082456
C27	H39	1.081847
C30	C32	1.378659
C31	C33	1.377726
C32	C34	1.386671
C32	H41	1.081277
C33	H42	1.081408
C33	C34	1.387518
C34	H43	1.080985

Solvation input


CPCM Dielectric	-0.04030551Eh
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	-3037.57834198	Eh
Nuclear Repulsion	3883.95595789	Eh
Electronic Energy	-6921.53429987	Eh
One Electron Energy	-11911.67966980	Eh
Two Electron Energy	4990.14536993	Eh
Potential Energy	-6067.11020858	Eh
Kinetic Energy	3029.53186660	Eh
Virial Ratio	2.00265601
Dispersion correction	-0.022509401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.57344	-41.06446	3.50898
y	-2.23168	1.07019	-1.16149
z	-1.65632	1.85812	0.20180
μ [Debye]			9.40901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.57834198	Eh
Final Single Point Energy	-3037.60085138
CPCM Dielectric	-0.04030551	Eh
Nuclear Repulsion	3883.95595789	Eh
Dispersion correction	-0.022509401	Eh

Report data

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