Flucycloxuron_E_CONF357_gas

Title:	Flucycloxuron_E_CONF357_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344092
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_CONF357_gas
Cl	-2.754269	-1.046952	-5.250955
F	4.546217	-2.212336	1.773356
F	6.176210	2.076851	0.950712
O	-4.912110	1.221839	0.249321
O	1.948476	1.840971	-1.177770
O	3.263269	0.362971	2.458534
N	-4.888424	0.120233	1.070094
N	1.273110	1.449674	0.976215
N	3.440862	0.978060	0.271548
C	-4.572650	-2.186777	1.255937
C	-4.854971	-3.533026	0.646091
C	-3.474228	-3.203089	1.092652
C	-4.564729	-0.945277	0.454958
C	-4.132635	-0.980261	-0.964493
C	-2.842903	-0.578470	-1.296993
C	-4.990522	-1.397232	-1.974107
C	-2.411943	-0.597272	-2.612601
C	-4.571357	-1.421725	-3.295374
C	-3.282308	-1.021144	-3.605017
C	-4.356893	2.329352	0.934277
C	-2.860461	2.218810	0.986010
C	-2.226321	1.566201	2.036627
C	-2.079459	2.643470	-0.081112
C	-0.092673	1.747023	0.922058
C	-0.864218	1.331964	2.007944
C	-0.711822	2.424655	-0.127077
C	2.152323	1.469375	-0.047908
C	5.315095	-0.051153	1.364313
C	3.909011	0.454808	1.438814
C	5.577711	-1.396169	1.584289
C	6.404952	0.778425	1.152562
C	6.858684	-1.908770	1.581195
C	7.704143	0.312597	1.152102
C	7.917987	-1.039742	1.367112
H	-4.937290	-2.030753	2.263937
H	-5.037417	-3.594384	-0.418441
H	-5.443635	-4.222895	1.235898
H	-3.089279	-3.663719	1.992510
H	-2.727318	-3.024376	0.329792
H	-2.166440	-0.237954	-0.523166
H	-6.003598	-1.694032	-1.733944
H	-1.409644	-0.276516	-2.861138
H	-5.245020	-1.743100	-4.077458
H	-4.665289	3.206088	0.362465
H	-4.784638	2.406876	1.939281
H	-2.806731	1.213361	2.879775
H	-2.548832	3.147924	-0.917197
H	-0.395822	0.806790	2.832492
H	-0.144158	2.771165	-0.974769
H	1.622290	1.073694	1.851118
H	4.059095	0.992067	-0.525528
H	7.019323	-2.965204	1.743724
H	8.525385	0.996625	0.991345
H	8.928383	-1.424146	1.366805

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	1.728758
F2	C30	1.328855
F3	C31	1.333783
O4	C20	1.415633
O4	N7	1.373960
O5	C27	1.206742
O6	C29	1.210473
N7	C13	1.272196
N8	C24	1.398825
N8	H50	1.014270
N8	C27	1.349901
N9	C27	1.415548
N9	H51	1.008830
N9	C29	1.362155
C10	C12	1.505351
C10	C11	1.504661
C10	H35	1.083222
C10	C13	1.477482
C11	H37	1.081812
C11	C12	1.488196
C11	H36	1.081795
C12	H39	1.082482
C12	H38	1.081716
C13	C14	1.484173
C14	C15	1.391187
C14	C16	1.388940
C15	H40	1.082756
C15	C17	1.384523
C16	C18	1.386379
C16	H41	1.082632
C17	C19	1.386395
C17	H42	1.081322
C18	C19	1.384916
C18	H43	1.081092
C20	C21	1.501401
C20	H45	1.094993
C20	H44	1.091212
C21	C22	1.389902
C21	C23	1.388902
C22	H46	1.082714
C22	C25	1.382394
C23	C26	1.385794
C23	H47	1.083431
C24	C25	1.395243
C24	C26	1.393992
C25	H48	1.084012
C26	H49	1.077448
C28	C29	1.496202
C28	C31	1.385939
C28	C30	1.387957
C30	C32	1.379732
C31	C33	1.380179
C32	H52	1.080867
C32	C34	1.386782
C33	C34	1.385922
C33	H53	1.080822
C34	H54	1.081049

Total SCF energy

	Value	Units
Total Energy	-2014.62786048	Eh
Nuclear Repulsion	3472.45978226	Eh
Electronic Energy	-5487.08764274	Eh
One Electron Energy	-9663.75640996	Eh
Two Electron Energy	4176.66876722	Eh
Potential Energy	-4022.37059723	Eh
Kinetic Energy	2007.74273675	Eh
Virial Ratio	2.00342929
Dispersion correction	-0.028759428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.24579	28.20135	1.95556
y	-6.37082	5.40641	-0.96440
z	11.76979	-11.07875	0.69104
μ [Debye]			5.81390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62786048	Eh
Final Single Point Energy	-2014.65661991
Nuclear Repulsion	3472.45978226	Eh
Dispersion correction	-0.028759428	Eh

Report data

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