Chlorfluazuron_CONF26_gas

Title:	Chlorfluazuron_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344201
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_gas
Cl	-1.736398	1.225569	3.059494
Cl	-1.681432	1.372240	-2.285928
Cl	-5.577056	2.658544	0.334558
F	-6.091644	-3.525133	-0.737554
F	-7.715228	-2.235964	-0.147788
F	-6.948357	-2.148310	-2.152486
F	6.977308	1.201772	-1.874550
F	6.462770	-2.455889	0.982223
O	-2.873690	1.610382	0.401487
O	3.226537	0.424097	2.481040
O	4.521741	-0.299195	-1.375805
N	2.519930	0.335564	0.303416
N	4.738350	-0.047105	0.877977
N	-3.372273	-0.580427	-0.037109
C	1.167902	0.655444	0.407394
C	-1.554087	1.269823	0.392696
C	0.481826	0.787180	1.610936
C	0.490660	0.840377	-0.797941
C	-0.871414	1.082748	1.582317
C	-0.854473	1.142294	-0.798185
C	-3.771318	0.649783	0.138561
C	-5.612736	-1.245075	-0.459245
C	-5.116204	1.031840	0.060679
C	6.667504	-0.611864	-0.438519
C	-6.042226	0.064741	-0.249005
C	3.426419	0.255665	1.304013
C	-4.263993	-1.515849	-0.331047
C	5.204539	-0.314891	-0.375824
C	-6.592393	-2.295659	-0.871086
C	7.500230	0.158815	-1.240274
C	7.245203	-1.686729	0.222101
C	8.848811	-0.102371	-1.368245
C	8.586246	-1.992210	0.112560
C	9.381097	-1.186225	-0.687233
H	0.976946	0.653604	2.558249
H	1.012216	0.748111	-1.741723
H	2.881457	0.171621	-0.631478
H	-7.087274	0.334542	-0.325024
H	-3.870760	-2.514720	-0.467721
H	5.390915	-0.068645	1.647305
H	9.464675	0.531598	-1.990400
H	8.993123	-2.844597	0.637908
H	10.435049	-1.407154	-0.782088

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	1.717745
Cl2	C20	1.717590
Cl3	C23	1.712764
F4	C29	1.334236
F5	C29	1.336967
F6	C29	1.338061
F7	C30	1.327973
F8	C31	1.334764
O9	C21	1.340752
O9	C16	1.362868
O10	C26	1.205701
O11	C28	1.210959
N12	C26	1.352516
N12	C15	1.393239
N12	H37	1.015680
N13	H40	1.009044
N13	C26	1.412211
N13	C28	1.364206
N14	C21	1.305187
N14	C27	1.325360
C15	C17	1.391606
C15	C18	1.394880
C16	C19	1.384282
C16	C20	1.387055
C17	H35	1.077213
C17	C19	1.385438
C18	C20	1.378600
C18	H36	1.082247
C21	C23	1.400268
C22	C27	1.381615
C22	C29	1.494345
C22	C25	1.394375
C23	C25	1.374300
C24	C28	1.494119
C24	C31	1.387620
C24	C30	1.389313
C25	H38	1.081987
C27	H39	1.082153
C30	C32	1.379589
C31	C33	1.379751
C32	C34	1.386306
C32	H41	1.080871
C33	H42	1.080788
C33	C34	1.386026
C34	H43	1.081028

Total SCF energy

	Value	Units
Total Energy	-3037.56370276	Eh
Nuclear Repulsion	3877.92064776	Eh
Electronic Energy	-6915.48435051	Eh
One Electron Energy	-11899.19183272	Eh
Two Electron Energy	4983.70748220	Eh
Potential Energy	-6067.18918636	Eh
Kinetic Energy	3029.62548361	Eh
Virial Ratio	2.00262020
Dispersion correction	-0.022502486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.39597	-42.46303	2.93294
y	-2.66597	2.26785	-0.39812
z	1.15030	-1.48656	-0.33626
μ [Debye]			7.57171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.56370276	Eh
Final Single Point Energy	-3037.58620524
Nuclear Repulsion	3877.92064776	Eh
Dispersion correction	-0.022502486	Eh

Report data

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