Flucycloxuron_E_CONF360_gas

Title:	Flucycloxuron_E_CONF360_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344090
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_CONF360_gas
Cl	-2.018441	-0.404978	-5.007062
F	5.705276	1.780249	0.218706
F	4.732394	-2.298650	2.251982
O	-5.060112	1.308453	0.297815
O	1.338653	0.728188	-1.128011
O	3.276626	0.363307	2.514235
N	-5.094331	0.131067	1.014833
N	1.066936	1.120205	1.107690
N	3.073085	0.307641	0.243373
C	-4.711820	-2.173659	1.022148
C	-4.955231	-3.431913	0.232480
C	-3.620981	-3.195912	0.847283
C	-4.636975	-0.857293	0.357070
C	-4.011441	-0.749316	-0.985207
C	-4.753714	-0.883787	-2.151485
C	-2.645759	-0.506334	-1.077172
C	-4.143343	-0.783025	-3.391725
C	-2.022558	-0.395909	-2.309529
C	-2.780600	-0.538768	-3.460178
C	-4.495626	2.328845	1.098445
C	-3.006237	2.152198	1.177891
C	-2.424498	1.424988	2.208402
C	-2.193784	2.576683	0.132970
C	-0.284791	1.500124	1.105659
C	-1.079464	1.096612	2.174188
C	-0.845264	2.271576	0.091359
C	1.748774	0.734023	0.007906
C	5.176817	-0.246049	1.242723
C	3.751095	0.174177	1.418049
C	6.118712	0.596620	0.673701
C	5.624715	-1.468140	1.721330
C	7.453006	0.258683	0.574397
C	6.946792	-1.853765	1.633449
C	7.854872	-0.975649	1.060724
H	-5.172799	-2.124095	2.001116
H	-5.031109	-3.354181	-0.844321
H	-5.613195	-4.169534	0.671934
H	-3.339623	-3.766690	1.722118
H	-2.797175	-2.960214	0.186481
H	-5.820307	-1.060295	-2.096297
H	-2.056769	-0.387830	-0.176535
H	-4.724000	-0.886585	-4.297795
H	-0.962475	-0.187455	-2.362318
H	-4.755145	3.264828	0.600748
H	-4.951505	2.330628	2.094332
H	-3.035177	1.076060	3.031668
H	-2.625831	3.140729	-0.684651
H	-0.650451	0.498789	2.969597
H	-0.245409	2.613465	-0.737774
H	1.516512	0.969262	2.002879
H	3.552725	0.062916	-0.609914
H	8.156929	0.948816	0.131186
H	7.255464	-2.819474	2.007991
H	8.895530	-1.260009	0.990252

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	1.729635
F2	C30	1.333764
F3	C31	1.329502
O4	C20	1.414515
O4	N7	1.378957
O5	C27	1.207701
O6	C29	1.209345
N7	C13	1.272274
N8	C24	1.404104
N8	H50	1.013048
N8	C27	1.350394
N9	H51	1.008981
N9	C29	1.362855
N9	C27	1.411044
C10	C11	1.505333
C10	C13	1.476736
C10	H35	1.083207
C10	C12	1.505161
C11	H37	1.081721
C11	C12	1.487919
C11	H36	1.082266
C12	H38	1.081798
C12	H39	1.082067
C13	C14	1.484810
C14	C16	1.390174
C14	C15	1.388977
C15	H40	1.082507
C15	C17	1.385966
C16	C18	1.385380
C16	H41	1.082635
C17	H42	1.081134
C17	C19	1.386151
C18	H43	1.081673
C18	C19	1.385290
C20	H44	1.091383
C20	H45	1.095272
C20	C21	1.501931
C21	C22	1.388959
C21	C23	1.390010
C22	H46	1.082796
C22	C25	1.384961
C23	H47	1.083197
C23	C26	1.383231
C24	C25	1.391431
C24	C26	1.392147
C25	H48	1.083568
C26	H49	1.078970
C28	C31	1.386789
C28	C29	1.496667
C28	C30	1.386017
C30	C32	1.380001
C31	C33	1.379970
C32	C34	1.386213
C32	H52	1.080846
C33	C34	1.386979
C33	H53	1.080812
C34	H54	1.081109

Total SCF energy

	Value	Units
Total Energy	-2014.62608731	Eh
Nuclear Repulsion	3534.18906079	Eh
Electronic Energy	-5548.81514810	Eh
One Electron Energy	-9787.47191650	Eh
Two Electron Energy	4238.65676840	Eh
Potential Energy	-4022.37915826	Eh
Kinetic Energy	2007.75307095	Eh
Virial Ratio	2.00342324
Dispersion correction	-0.030712563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.61543	29.65910	2.04367
y	-6.26230	5.50287	-0.75944
z	10.62713	-10.05652	0.57061
μ [Debye]			5.72832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62608731	Eh
Final Single Point Energy	-2014.65679987
Nuclear Repulsion	3534.18906079	Eh
Dispersion correction	-0.030712563	Eh

Report data

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