Flucycloxuron_E_CONF351_gas

Title:	Flucycloxuron_E_CONF351_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344097
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_CONF351_gas
Cl	-3.561746	-0.470343	-5.637748
F	5.522357	-0.614035	-0.783536
F	5.799443	0.190840	3.815252
O	-4.770809	1.186101	0.354721
O	2.375104	2.503120	-0.412205
O	3.386339	-0.450062	2.310450
N	-4.803688	-0.020030	1.006535
N	1.474443	1.121454	1.178658
N	3.760600	1.147071	0.729477
C	-4.771564	-2.350395	0.830165
C	-5.312693	-3.546938	0.094988
C	-3.853194	-3.450931	0.369954
C	-4.696656	-1.009464	0.214578
C	-4.438297	-0.871896	-1.239751
C	-3.161816	-0.530503	-1.676288
C	-5.442319	-1.067687	-2.178986
C	-2.885675	-0.408041	-3.027084
C	-5.179812	-0.944146	-3.534840
C	-3.899472	-0.618884	-3.949229
C	-4.138177	2.147639	1.177251
C	-2.650078	1.946829	1.202379
C	-2.053614	1.117384	2.145369
C	-1.837787	2.506082	0.224692
C	0.113319	1.441386	1.130385
C	-0.694676	0.867740	2.113007
C	-0.472438	2.271378	0.175637
C	2.471123	1.655041	0.440941
C	5.597155	-0.191344	1.516380
C	4.138240	0.139753	1.566682
C	6.231158	-0.591777	0.347303
C	6.362772	-0.197664	2.677249
C	7.554857	-0.978873	0.309880
C	7.693674	-0.562618	2.682648
C	8.279806	-0.957105	1.490294
H	-4.978219	-2.309115	1.892682
H	-5.640375	-3.427364	-0.928864
H	-5.906777	-4.244820	0.669697
H	-3.418694	-4.084946	1.131076
H	-3.196693	-3.245281	-0.465735
H	-2.375224	-0.352313	-0.953529
H	-6.446874	-1.307054	-1.854161
H	-1.891328	-0.144031	-3.359500
H	-5.966173	-1.095078	-4.261255
H	-4.391712	3.112629	0.735227
H	-4.557334	2.113882	2.188148
H	-2.659802	0.653561	2.913298
H	-2.278068	3.144983	-0.531753
H	-0.253931	0.221024	2.863115
H	0.121019	2.732976	-0.595898
H	1.753123	0.428385	1.864520
H	4.469451	1.592068	0.166317
H	8.000732	-1.293185	-0.623171
H	8.254461	-0.538410	3.606324
H	9.319703	-1.252388	1.481472

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	1.728358
F2	C30	1.334800
F3	C31	1.327903
O4	C20	1.414685
O4	N7	1.371384
O5	C27	1.206779
O6	C29	1.210961
N7	C13	1.271861
N8	C24	1.399052
N8	H50	1.014107
N8	C27	1.349931
N9	C27	1.415640
N9	H51	1.008782
N9	C29	1.363163
C10	C11	1.504999
C10	C13	1.477381
C10	H35	1.083214
C10	C12	1.505449
C11	H37	1.081788
C11	C12	1.488274
C11	H36	1.081641
C12	H38	1.081699
C12	H39	1.082433
C13	C14	1.483492
C14	C15	1.391588
C14	C16	1.388725
C15	C17	1.384161
C15	H40	1.082986
C16	C18	1.386547
C16	H41	1.082561
C17	C19	1.386575
C17	H42	1.081170
C18	H43	1.081121
C18	C19	1.384480
C20	C21	1.501797
C20	H45	1.094872
C20	H44	1.091270
C21	C22	1.390316
C21	C23	1.388687
C22	C25	1.382057
C22	H46	1.082733
C23	C26	1.386243
C23	H47	1.083629
C24	C25	1.395518
C24	C26	1.394110
C25	H48	1.084048
C26	H49	1.077279
C28	C31	1.390621
C28	C29	1.496860
C28	C30	1.388902
C30	C32	1.379646
C31	C33	1.380044
C32	C34	1.385425
C32	H52	1.080824
C33	C34	1.385958
C33	H53	1.080854
C34	H54	1.081044

Total SCF energy

	Value	Units
Total Energy	-2014.62895391	Eh
Nuclear Repulsion	3408.13184440	Eh
Electronic Energy	-5422.76079831	Eh
One Electron Energy	-9535.13436666	Eh
Two Electron Energy	4112.37356835	Eh
Potential Energy	-4022.35120964	Eh
Kinetic Energy	2007.72225573	Eh
Virial Ratio	2.00344007
Dispersion correction	-0.027458119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.49695	28.43176	1.93481
y	-7.60283	6.66679	-0.93604
z	10.31768	-9.68107	0.63661
μ [Debye]			5.69779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62895391	Eh
Final Single Point Energy	-2014.65641203
Nuclear Repulsion	3408.1318444	Eh
Dispersion correction	-0.027458119	Eh

Report data

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