Flucycloxuron_E_CONF327_gas

Title:	Flucycloxuron_E_CONF327_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344109
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H20ClF2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Flucycloxuron_E_CONF327_gas
Cl	-3.212357	-4.560079	3.296861
F	5.907523	1.038321	1.905005
F	5.210570	0.032661	-2.597228
O	-4.983237	1.025575	0.568872
O	1.979569	3.299815	-1.480675
O	3.392350	-0.025161	0.551885
N	-4.988150	0.634898	-0.749567
N	1.299307	1.574099	-0.134362
N	3.525456	1.824103	-0.773320
C	-4.648252	-1.071583	-2.331812
C	-4.858804	-0.133402	-3.475785
C	-3.480039	-0.613923	-3.178295
C	-4.726584	-0.597315	-0.928101
C	-4.398901	-1.578628	0.130297
C	-5.163545	-1.729590	1.284770
C	-3.272186	-2.381740	-0.032825
C	-4.808741	-2.653464	2.253514
C	-2.897356	-3.296040	0.936697
C	-3.670429	-3.424468	2.079048
C	-4.311079	2.262092	0.670193
C	-2.832096	2.111415	0.439653
C	-2.137622	2.962816	-0.404601
C	-2.122423	1.088417	1.062764
C	-0.072441	1.813019	0.009806
C	-0.772561	2.835760	-0.623904
C	-0.767232	0.939990	0.850480
C	2.193855	2.304873	-0.831851
C	5.507927	0.543606	-0.339394
C	4.035928	0.734884	-0.135791
C	6.390031	0.658842	0.725472
C	6.040288	0.161524	-1.561164
C	7.743000	0.421340	0.592456
C	7.384590	-0.094918	-1.739085
C	8.229144	0.040318	-0.648866
H	-4.964015	-2.099288	-2.472458
H	-5.103489	0.892127	-3.238421
H	-5.361777	-0.529137	-4.348109
H	-3.021488	-1.335026	-3.842726
H	-2.790502	0.085240	-2.721737
H	-6.052649	-1.133169	1.431112
H	-2.664457	-2.278931	-0.922249
H	-5.412157	-2.769309	3.143049
H	-2.011440	-3.901642	0.805594
H	-4.736128	2.990917	-0.029053
H	-4.515721	2.610397	1.685324
H	-2.670288	3.753620	-0.919767
H	-2.632382	0.389327	1.713922
H	-0.272926	3.521970	-1.287138
H	-0.238501	0.134018	1.346654
H	1.672345	0.773963	0.364587
H	4.159667	2.405085	-1.301147
H	8.397561	0.532032	1.445454
H	7.755097	-0.397789	-2.708197
H	9.285828	-0.154138	-0.768418

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	1.726995
F2	C30	1.329705
F3	C31	1.333591
O4	N7	1.375112
O4	C20	1.411041
O5	C27	1.206980
O6	C29	1.210272
N7	C13	1.272258
N8	C24	1.399843
N8	H50	1.014064
N8	C27	1.349347
N9	C29	1.361405
N9	C27	1.416943
N9	H51	1.009141
C10	C12	1.513508
C10	H35	1.084281
C10	C13	1.483735
C10	C11	1.494386
C11	C12	1.490099
C11	H36	1.080704
C11	H37	1.081914
C12	H39	1.082929
C12	H38	1.082463
C13	C14	1.480053
C14	C16	1.393228
C14	C15	1.392939
C15	C17	1.384880
C15	H40	1.080574
C16	C18	1.384346
C16	H41	1.082118
C17	C19	1.385871
C17	H42	1.081112
C18	C19	1.385316
C18	H43	1.081105
C20	C21	1.504408
C20	H45	1.092559
C20	H44	1.095809
C21	C22	1.385620
C21	C23	1.392274
C22	C25	1.388391
C22	H46	1.083744
C23	C26	1.379724
C23	H47	1.082955
C24	C26	1.397014
C24	C25	1.392033
C25	H48	1.077218
C26	H49	1.084129
C28	C29	1.498273
C28	C30	1.387561
C28	C31	1.386404
C30	C32	1.380082
C31	C33	1.380060
C32	H52	1.080883
C32	C34	1.386504
C33	H53	1.080826
C33	C34	1.385690
C34	H54	1.081058

Total SCF energy

	Value	Units
Total Energy	-2014.62856894	Eh
Nuclear Repulsion	3429.89172807	Eh
Electronic Energy	-5444.52029701	Eh
One Electron Energy	-9578.66062646	Eh
Two Electron Energy	4134.14032945	Eh
Potential Energy	-4022.34471586	Eh
Kinetic Energy	2007.71614692	Eh
Virial Ratio	2.00344293
Dispersion correction	-0.027813565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.55739	27.46627	1.90889
y	8.38691	-8.74030	-0.35339
z	-15.62927	15.07759	-0.55168
μ [Debye]			5.12983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62856894	Eh
Final Single Point Energy	-2014.65638251
Nuclear Repulsion	3429.89172807	Eh
Dispersion correction	-0.027813565	Eh

Report data

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