Flucycloxuron_E_CONF191_gas

Title:	Flucycloxuron_E_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344136
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_CONF191_gas
Cl	-7.316688	0.017567	4.529004
F	6.114787	0.541389	2.036229
F	6.984822	-0.751232	-2.365713
O	-4.017872	0.790251	-1.112550
O	3.093146	3.032678	-0.207995
O	4.393522	-0.826475	-0.968870
N	-3.984879	-0.526272	-1.447877
N	2.371028	0.981476	-0.932376
N	4.590772	1.356932	-0.345579
C	-4.692849	-2.729086	-1.039316
C	-5.658605	-3.131780	-2.129241
C	-4.186697	-3.211092	-2.358986
C	-4.595747	-1.300107	-0.643541
C	-5.255738	-0.919304	0.625639
C	-6.490756	-1.484425	0.938248
C	-4.667769	-0.058810	1.552405
C	-7.135749	-1.194407	2.128310
C	-5.294625	0.224289	2.753790
C	-6.529522	-0.339809	3.033381
C	-3.206237	1.533574	-2.008205
C	-1.736948	1.410064	-1.723527
C	-1.027510	0.262739	-2.070149
C	-1.041852	2.435105	-1.097323
C	1.010259	1.196489	-1.170719
C	0.320477	0.155586	-1.795610
C	0.315162	2.350645	-0.821221
C	3.280032	1.873548	-0.486549
C	6.495112	-0.099601	-0.177985
C	5.055842	0.091074	-0.538064
C	6.967319	0.092353	1.112590
C	7.400705	-0.578737	-1.115908
C	8.271635	-0.174555	1.475370
C	8.716695	-0.848417	-0.800159
C	9.140285	-0.646979	0.504482
H	-4.611120	-3.419654	-0.207071
H	-6.200279	-2.336140	-2.624565
H	-6.221001	-4.047960	-2.002543
H	-3.724402	-4.188690	-2.381364
H	-3.735883	-2.484889	-3.019963
H	-6.965432	-2.158328	0.237118
H	-3.703466	0.384141	1.350073
H	-8.099160	-1.631743	2.350514
H	-4.824222	0.883371	3.470130
H	-3.430360	1.234090	-3.036255
H	-3.528090	2.568657	-1.883417
H	-1.535483	-0.558248	-2.558142
H	-1.566510	3.340517	-0.815244
H	0.850240	-0.747186	-2.077527
H	0.815023	3.175764	-0.341663
H	2.726123	0.054372	-1.140459
H	5.235311	2.056534	-0.009911
H	8.593370	-0.020591	2.495657
H	9.391480	-1.210165	-1.563079
H	10.166453	-0.861302	0.768630

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	1.727494
F2	C30	1.334748
F3	C31	1.328430
O4	N7	1.358958
O4	C20	1.418971
O5	C27	1.206690
O6	C29	1.210850
N7	C13	1.272374
N8	C27	1.349386
N8	C24	1.398117
N8	H50	1.014353
N9	C27	1.415911
N9	H51	1.008735
N9	C29	1.362254
C10	C13	1.485950
C10	H35	1.084525
C10	C12	1.493335
C10	C11	1.510888
C11	C12	1.491840
C11	H36	1.082497
C11	H37	1.082464
C12	H39	1.080507
C12	H38	1.081626
C13	C14	1.480344
C14	C16	1.394651
C14	C15	1.393684
C15	C17	1.384332
C15	H40	1.082149
C16	H41	1.080289
C16	C18	1.384348
C17	H42	1.081110
C17	C19	1.384559
C18	H43	1.081116
C18	C19	1.386127
C20	H44	1.093987
C20	C21	1.501701
C20	H45	1.091127
C21	C22	1.392768
C21	C23	1.387804
C22	H46	1.081755
C22	C25	1.379827
C23	C26	1.387391
C23	H47	1.083792
C24	C25	1.396341
C24	C26	1.391900
C25	H48	1.084031
C26	H49	1.077339
C28	C30	1.387591
C28	C29	1.495832
C28	C31	1.389017
C30	C32	1.379887
C31	C33	1.379947
C32	H52	1.080835
C32	C34	1.385771
C33	C34	1.386396
C33	H53	1.080853
C34	H54	1.081078

Total SCF energy

	Value	Units
Total Energy	-2014.63080125	Eh
Nuclear Repulsion	3278.19987034	Eh
Electronic Energy	-5292.83067160	Eh
One Electron Energy	-9275.34491363	Eh
Two Electron Energy	3982.51424203	Eh
Potential Energy	-4022.35197362	Eh
Kinetic Energy	2007.72117236	Eh
Virial Ratio	2.00344153
Dispersion correction	-0.024918015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.72924	23.67086	1.94162
y	-9.08591	8.24561	-0.84029
z	-17.88297	17.73534	-0.14763
μ [Debye]			5.39064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63080125	Eh
Final Single Point Energy	-2014.65571927
Nuclear Repulsion	3278.19987034	Eh
Dispersion correction	-0.024918015	Eh

Report data

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