Chlorfluazuron_CONF18_water

Title:	Chlorfluazuron_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344173
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_CONF18_water
Cl	-1.968436	0.724230	2.804340
Cl	-1.470520	2.026231	-2.351945
Cl	-5.615759	2.560569	0.474723
F	-6.989467	-2.906579	0.571119
F	-7.572405	-2.084275	-1.324662
F	-5.947581	-3.491700	-1.217520
F	7.279838	1.473139	-1.282160
F	6.168888	-2.616585	0.678917
O	-2.885670	1.663026	0.190326
O	3.018299	-0.008933	2.491747
O	4.683988	0.228117	-1.279675
N	2.544280	0.540932	0.322460
N	4.677642	-0.113359	0.973739
N	-3.314606	-0.540374	-0.288192
C	1.178895	0.807536	0.371321
C	-1.555472	1.355363	0.239601
C	0.384909	0.653546	1.505633
C	0.601983	1.244975	-0.822400
C	-0.968924	0.926063	1.417295
C	-0.751308	1.505737	-0.879255
C	-3.757904	0.656147	-0.008680
C	-5.553448	-1.325182	-0.402187
C	-5.116999	0.962138	0.097710
C	6.677515	-0.549953	-0.285904
C	-6.027096	-0.049184	-0.100769
C	3.346458	0.140395	1.330728
C	-4.189139	-1.521432	-0.481093
C	5.254911	-0.113426	-0.260273
C	-6.512849	-2.453655	-0.596396
C	7.650107	0.268210	-0.846679
C	7.089817	-1.796618	0.164545
C	8.972018	-0.107917	-0.942095
C	8.397291	-2.223902	0.076631
C	9.333992	-1.364161	-0.477264
H	0.794018	0.318849	2.443417
H	1.211892	1.368703	-1.708158
H	2.984840	0.626869	-0.590356
H	-7.086706	0.156807	-0.018390
H	-3.764612	-2.490317	-0.707414
H	5.254357	-0.372479	1.765657
H	9.701817	0.565817	-1.369837
H	8.675034	-3.207421	0.429948
H	10.365459	-1.679258	-0.550022

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	1.721527
Cl2	C20	1.719592
Cl3	C23	1.716357
F4	C29	1.339924
F5	C29	1.337711
F6	C29	1.335238
F7	C30	1.333640
F8	C31	1.336052
O9	C16	1.366203
O9	C21	1.346923
O10	C26	1.215711
O11	C28	1.217286
N12	H37	1.017208
N12	C15	1.392028
N12	C26	1.349268
N13	H40	1.013350
N13	C28	1.362360
N13	C26	1.401386
N14	C27	1.328342
N14	C21	1.306255
C15	C17	1.393123
C15	C18	1.396120
C16	C19	1.383944
C16	C20	1.386049
C17	H35	1.076490
C17	C19	1.383811
C18	C20	1.379357
C18	H36	1.082527
C21	C23	1.397172
C22	C25	1.394047
C22	C27	1.380608
C22	C29	1.493860
C23	C25	1.374934
C24	C31	1.388190
C24	C28	1.488293
C24	C30	1.389170
C25	H38	1.082586
C27	H39	1.081750
C30	C32	1.377688
C31	C33	1.378328
C32	H41	1.081428
C32	C34	1.387531
C33	C34	1.386854
C33	H42	1.081334
C34	H43	1.080974

Solvation input


CPCM Dielectric	-0.04047123Eh
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	-3037.57903661	Eh
Nuclear Repulsion	3879.31529665	Eh
Electronic Energy	-6916.89433326	Eh
One Electron Energy	-11902.45657224	Eh
Two Electron Energy	4985.56223897	Eh
Potential Energy	-6067.11616881	Eh
Kinetic Energy	3029.53713220	Eh
Virial Ratio	2.00265450
Dispersion correction	-0.022510534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.18432	-41.56896	3.61535
y	-2.60547	1.83416	-0.77131
z	0.88349	-1.28477	-0.40128
μ [Debye]			9.45150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.57903661	Eh
Final Single Point Energy	-3037.60154714
CPCM Dielectric	-0.04047123	Eh
Nuclear Repulsion	3879.31529665	Eh
Dispersion correction	-0.022510534	Eh

Report data

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