Flucycloxuron_E_CONF355_gas

Title:	Flucycloxuron_E_CONF355_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344094
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_CONF355_gas
Cl	-2.826363	-1.596099	-5.020702
F	5.839882	1.307611	3.062337
F	5.001402	-1.389795	-0.643624
O	-4.904600	1.314132	0.226096
O	2.145768	2.319191	-1.106013
O	3.221429	0.018862	2.168001
N	-4.930677	0.290408	1.142908
N	1.310805	1.384650	0.813540
N	3.548852	1.163638	0.223378
C	-4.713238	-2.000506	1.540213
C	-5.077032	-3.377861	1.056328
C	-3.676394	-3.089491	1.467546
C	-4.648847	-0.838936	0.629862
C	-4.216721	-1.023810	-0.777696
C	-5.095348	-1.482400	-1.750669
C	-2.904324	-0.731110	-1.134707
C	-4.674255	-1.659825	-3.059482
C	-2.470829	-0.906133	-2.437845
C	-3.361047	-1.372836	-3.392152
C	-4.288723	2.446521	0.811525
C	-2.797169	2.277540	0.843605
C	-2.173187	1.619618	1.897888
C	-2.014354	2.657717	-0.238225
C	-0.043651	1.727476	0.764744
C	-0.818930	1.346307	1.861072
C	-0.653651	2.400483	-0.292651
C	2.268766	1.679459	-0.090450
C	5.381629	-0.023256	1.206944
C	3.940296	0.374757	1.261954
C	6.279847	0.438946	2.156392
C	5.858154	-0.920999	0.265187
C	7.603102	0.047752	2.170089
C	7.170578	-1.346885	0.245224
C	8.036466	-0.851768	1.207621
H	-5.060635	-1.734445	2.531095
H	-5.269324	-3.523674	0.001742
H	-5.700975	-3.976537	1.706322
H	-3.311496	-3.487308	2.404889
H	-2.926674	-3.026975	0.689229
H	-6.125281	-1.693285	-1.492352
H	-2.213065	-0.355721	-0.390466
H	-5.362983	-2.013233	-3.814100
H	-1.450296	-0.673851	-2.708771
H	-4.571538	3.290602	0.180460
H	-4.691244	2.618075	1.815211
H	-2.754752	1.300844	2.753697
H	-2.476540	3.161460	-1.078756
H	-0.356796	0.828201	2.693669
H	-0.083343	2.717534	-1.149834
H	1.610678	0.842587	1.616659
H	4.241375	1.417692	-0.465099
H	8.275408	0.438339	2.920673
H	7.501082	-2.052227	-0.503976
H	9.069074	-1.171925	1.206839

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	1.728557
F2	C30	1.329994
F3	C31	1.334066
O4	C20	1.415746
O4	N7	1.374494
O5	C27	1.206546
O6	C29	1.210104
N7	C13	1.272031
N8	H50	1.014276
N8	C24	1.398021
N8	C27	1.349741
N9	C27	1.415337
N9	H51	1.009025
N9	C29	1.361691
C10	C12	1.505395
C10	C11	1.504526
C10	H35	1.083199
C10	C13	1.477203
C11	H37	1.081762
C11	C12	1.487967
C11	H36	1.081845
C12	H39	1.082481
C12	H38	1.081675
C13	C14	1.483958
C14	C16	1.391228
C14	C15	1.388872
C15	C17	1.386287
C15	H40	1.082572
C16	H41	1.082890
C16	C18	1.384456
C17	C19	1.384755
C17	H42	1.081060
C18	C19	1.386002
C18	H43	1.081131
C20	C21	1.501438
C20	H45	1.094915
C20	H44	1.091192
C21	C22	1.390585
C21	C23	1.388413
C22	C25	1.382051
C22	H46	1.082702
C23	C26	1.385873
C23	H47	1.083451
C24	C25	1.395809
C24	C26	1.393959
C25	H48	1.084075
C26	H49	1.077281
C28	C29	1.496289
C28	C30	1.386318
C28	C31	1.385614
C30	C32	1.379936
C31	C33	1.379940
C32	H52	1.080708
C32	C34	1.386826
C33	H53	1.080759
C33	C34	1.386041
C34	H54	1.081101

Total SCF energy

	Value	Units
Total Energy	-2014.62809521	Eh
Nuclear Repulsion	3464.54394734	Eh
Electronic Energy	-5479.17204256	Eh
One Electron Energy	-9647.85453188	Eh
Two Electron Energy	4168.68248932	Eh
Potential Energy	-4022.37802118	Eh
Kinetic Energy	2007.74992596	Eh
Virial Ratio	2.00342581
Dispersion correction	-0.028670314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.73085	28.68639	1.95554
y	-4.41741	3.58421	-0.83321
z	12.80758	-12.10012	0.70746
μ [Debye]			5.69434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62809521	Eh
Final Single Point Energy	-2014.65676553
Nuclear Repulsion	3464.54394734	Eh
Dispersion correction	-0.028670314	Eh

Report data

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